MLN120B - Moligand™, ≥98% , Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta, CAS No.783348-36-7, Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta

CAS: 783348-36-7 Cat. No.: M127370 Formula: C₁₉H₁₅ClN₄O₂ Molecular Weight: 366.8 EC Number: 809-486-6

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID50432993 | N-(6-Chloro-7-methoxy-9H-pyrido(3,4-b)indol-8-yl)-2-methylpyridine-3-carboxamide | NCGC00263021-01 | BDBM50309910 | N-(6-chloro-7-methoxy-9H-beta-carbolin-8-yl)-2-methyl-nicotinamide | N-(6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl)-2-m

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

MLN120B is a potent and effective IKKbeta inhibitor.

Specifications

Synonyms

DTXSID50432993 | N-(6-Chloro-7-methoxy-9H-pyrido(3,4-b)indol-8-yl)-2-methylpyridine-3-carboxamide | NCGC00263021-01 | BDBM50309910 | N-(6-chloro-7-methoxy-9H-beta-carbolin-8-yl)-2-methyl-nicotinamide | N-(6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl)-2-m

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ML120B is a potent inhibitor of IKK-2 (IC50 = 60 nM). ML120B is orally bioavailable, and inhibits paw swelling, bone and cartilage degradation, and weight loss in rat adjuvant-induced arthritis.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta

Purity

≥98%

Names and Identifiers

Pubchem Sid

504765108

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765108

Canonical Smiles

CC1=C(C=CC=N1)C(=O)NC2=C3C(=CC(=C2OC)Cl)C4=C(N3)C=NC=C4

IUPAC Name

N-(6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl)-2-methylpyridine-3-carboxamide

InChIKey

ZNOLRTPMNMPLHY-UHFFFAOYSA-N

INCHI

1S/C19H15ClN4O2/c1-10-11(4-3-6-22-10)19(25)24-17-16-13(8-14(20)18(17)26-2)12-5-7-21-9-15(12)23-16/h3-9,23H,1-2H3,(H,24,25)

Isomeric SMILES

CC1=C(C=CC=N1)C(=O)NC2=C3C(=CC(=C2OC)Cl)C4=C(N3)C=NC=C4

Molecular Weight

366.8

Reaxy-Rn

10379640

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10379640&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: Nicotinamides Methoxyanilines Indoles Anisoles Methylpyridines Alkyl aryl ethers Aryl chlorides Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Indole - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Methoxyaniline - Anisole - Phenol ether - Methylpyridine - Alkyl aryl ether - Benzenoid - Pyridine - Aryl chloride - Aryl halide - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

IKBKB Tchem Inhibitor of nuclear factor kappa-B kinase subunit beta (2 Activities)

Discover Target: IKBKB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)

Discover Target: PDGFRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)

Discover Target: IGF1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)

Discover Target: CSNK2A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DAPK3 Tchem Death-associated protein kinase 3 (2108 Activities)

Discover Target: DAPK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK11 Tchem MAP kinase p38 beta (2785 Activities)

Discover Target: MAPK11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

Discover Target: MAPK14

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKACB Tchem cAMP-dependent protein kinase beta-1 catalytic subunit (589 Activities)

Discover Target: PRKACB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K6 Tchem Dual specificity mitogen-activated protein kinase kinase 6 (1284 Activities)

Discover Target: MAP2K6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MYLK Tchem Myosin light chain kinase, smooth muscle (1267 Activities)

Discover Target: MYLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)

Discover Target: CSNK1G1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)

Discover Target: FGFR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)

Discover Target: STK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)

Discover Target: MAP2K5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CAMK2B Tchem CaM kinase II beta (1626 Activities)

Discover Target: CAMK2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K3 Tchem Dual specificity mitogen-activated protein kinase kinase 3 (632 Activities)

Discover Target: MAP2K3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)

Discover Target: CHEK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)

Discover Target: PDPK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKAA2 Tchem AMP-activated protein kinase, alpha-2 subunit (1328 Activities)

Discover Target: PRKAA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)

Discover Target: AKT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AKT3 Tchem Serine/threonine-protein kinase AKT3 (3157 Activities)

Discover Target: AKT3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)

Discover Target: CHUK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

Discover Target: IKBKB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DAPK2 Tchem Death-associated protein kinase 2 (740 Activities)

Discover Target: DAPK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RPS6KA4 Tchem Ribosomal protein S6 kinase alpha 4 (2104 Activities)

Discover Target: RPS6KA4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)

Discover Target: PIM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PKN2 Tchem Protein kinase N2 (1991 Activities)

Discover Target: PKN2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)

Discover Target: CSK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)

Discover Target: RPS6KA5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKCE Tchem Protein kinase C epsilon (1520 Activities)

Discover Target: PRKCE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKD3 Tchem Protein kinase C nu (2315 Activities)

Discover Target: PRKD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKCI Tchem Protein kinase C iota (2821 Activities)

Discover Target: PRKCI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKD1 Tchem Protein kinase C mu (1904 Activities)

Discover Target: PRKD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

Discover Target: RAF1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)

Discover Target: SYK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)

Discover Target: ITK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

Discover Target: JAK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cdk4 Cyclin-dependent kinase 4 (3 Activities)

Discover Target: Cdk4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Prkcd Protein kinase C delta (192 Activities)

Discover Target: Prkcd

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fgfr4 Fibroblast growth factor receptor 4 (138 Activities)

Discover Target: Fgfr4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Camk2g CaM kinase II gamma (1 Activities)

Discover Target: Camk2g

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tec Tyrosine-protein kinase TEC (25 Activities)

Discover Target: Tec

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

pknB Serine/threonine-protein kinase pknB (356 Activities)

Discover Target: pknB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDPK1 Calcium-dependent protein kinase 1 (793 Activities)

Discover Target: CDPK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CRK2 Cell division control protein 2 homolog (194 Activities)

Discover Target: CRK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: insoluble in H2O; ≥13.2 mg/mL in DMSO; ≥8.53 mg/mL in EtOH with gentle warming and ultrasonic
• Molecular Weight: 366.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 366.088 Da
• Monoisotopic Mass: 366.088 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No vendor-validated biological assay protocols or dilutions are provided for this SKU.

General/literature-style guidance for small-molecule probes (non-spec):

• Biochemical IKK pathway assays: Prepare DMSO stocks; perform dose–response (e.g., 10-point half-log series) with constant vehicle percentage. Include control inhibitors and orthogonal readouts (e.g., kinase activity vs. substrate phosphorylation).
• Cell-based NF-κB reporter assays: Treat cells with serial dilutions of compound, then stimulate pathway (e.g., TNF-α) and quantify reporter signal; include vehicle-only and stimulation-only controls.
• Western blot readouts: Assess IκBα phosphorylation/degradation or p65 nuclear translocation as pathway markers; maintain matched DMSO controls.

Practical notes:

• Verify compound integrity by LC–MS before critical experiments.
• Use low-adsorption plates/tubes and pre-warm media to minimize precipitation.
• Record final DMSO concentration and exposure time in ELN for reproducibility.

For detailed SOPs or compound-specific conditions, consult primary literature or develop lab-specific protocols.

Biological Roles

Context for research use (literature, general):

• MLN120B is widely cited as a small-molecule modulator used to interrogate the IKKβ (IKK2)–NF-κB signaling axis. Inhibition of IKKβ prevents phosphorylation-triggered degradation of IκB proteins, thereby suppressing NF-κB nuclear translocation and transcriptional activity in model systems. This enables researchers to probe the role of NF-κB signaling in cell responses to cytokines, stress, or pathogen-associated signals.
• Utility in systems biology: Employed in transcriptomic, proteomic, and reporter-based assays to map pathway dependence and to deconvolute upstream receptor or adaptor contributions (e.g., TLR or TNF-receptor signaling in model cell lines).
• Chemical biology controls: Often used alongside unrelated NF-κB modulators or genetic perturbations (siRNA/CRISPR) for orthogonality.

Cautions:

• Potency, selectivity, and off-target profiles may vary by assay format and species. Validate concentration ranges empirically and consult primary references for context.
• No therapeutic or diagnostic claims are made; this compound is provided strictly for research use.

Buffer Applications

This product is not a buffering agent. However, buffer composition is relevant when preparing working solutions for biochemical or cell-based assays.

General guidance (non-spec):

• Biochemical assays: Use standard assay buffers (e.g., 20–50 mM HEPES or Tris, pH 7.2–7.5, with 50–150 mM NaCl, 0.01% Tween-20 if needed). Maintain a consistent final DMSO concentration across controls and treatments.
• Cell culture: Add compound from sterile DMSO stocks directly to culture media to achieve the desired working concentration; ensure the final DMSO percentage is within the cell line’s tolerance (often ≤0.1–0.2%).
• Adsorption/precipitation: Pre-wet plasticware with media or include minimal serum/protein to reduce nonspecific adsorption of hydrophobic ligands. Inspect for precipitation after dilution.

For any buffer-sensitive readouts, perform a small compatibility screen varying ionic strength, pH, and detergent at fixed compound concentration.

Green Alternatives

As a research probe, MLN120B itself is not replaceable by a “green solvent,” but greener choices can be made in how it is handled and formulated for experiments.

Greener handling considerations (general):

• Prefer DMSO over DMF/NMP when compatible; DMSO has a more favorable hazard profile and broad assay compatibility.
• Use aqueous buffers with minimal organic cosolvent at the working concentration (e.g., ≤0.1–0.2% DMSO when assay performance allows).
• Employ microscale assay formats (96–384 well) to minimize solvent and compound usage.
• Choose PTFE syringe filters and low-adsorption plastics to reduce the need for repeat preparations.

Comparison (general):

• DMSO vs DMF/NMP: DMSO typically offers lower toxicity and better biodegradability; DMF and NMP are effective solvents but have more stringent regulatory and occupational exposure considerations.

Waste minimization:

• Consolidate organic waste streams, maintain segregated halogenated vs non-halogenated containers, and neutralize aqueous waste per institutional EHS guidance.

Pharmaceutical Uses

This product is supplied strictly for research use and is not intended for human or veterinary use.

Relevant research/manufacturing contexts (general):

• Can serve as a reference standard or tool compound in drug discovery to benchmark new chemical entities targeting components of the NF-κB pathway.
• Utilized in assay development and validation (e.g., enzymatic IKKβ assays, reporter gene systems) to establish dynamic range and positive-control inhibition.
• Formulation R&D: Limited-scale pre-formulation studies (solubility screens, excipient compatibility) may be performed to inform discovery-stage PK/PD experiments in non-clinical research.

Compliance status:

• No pharmacopeial monograph is implied or provided for this item.
• GMP status: Not GMP; not for clinical applications.

If a GLP- or GMP-like quality level is required for regulated studies, contact us to discuss custom sourcing or higher-tier analytical packages.

Physical Properties

Item-specific physico-chemical specifications are not provided in this listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not applicable/Not determined for a non-volatile research solid; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable (solid) / Not specified for this item; refer to CoA/Spec Sheet.

General/literature guidance (non-spec):

• Small-molecule kinase-pathway probes of this class are commonly handled as DMSO stock solutions (e.g., 10–50 mM) due to low aqueous solubility; working dilutions are prepared into aqueous buffers with a final DMSO content typically ≤0.1–0.5% v/v, as assay tolerance permits. Verify actual solubility and stability for this lot via CoA or small-scale tests.

Quality & Grades

• Grade/Purity: Moligand™

What Moligand™ generally signifies:

• Intended for use as a research ligand/biological probe candidate in screening, profiling, and mechanism-of-action studies. Emphasis is placed on identity and suitability for discovery workflows rather than on ultra-trace contaminant specifications required for GMP or clinical use.
• Typical quality controls may include structural identity (e.g., NMR/HRMS), purity by HPLC/UPLC, and confirmation against known literature identity. Exact tests and acceptance criteria for this SKU are not listed here.

Item-specific notes:

• Purity, residual solvent levels, water content, and impurity limits: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
• UV cutoff or LC baseline suitability: Not specified for this item; refer to CoA/Spec Sheet.

Guidance for researchers:

• For screening assays, verify purity and concentration by an orthogonal method if your application is highly purity-sensitive (e.g., biophysics, target deconvolution).
• If you require analytical reagent grade or pharmacopoeial compliance, contact us for options; this Moligand™ listing is for research use only.

Reaction & Applications

This SKU is supplied as a defined small-molecule research compound; it is not primarily intended as a synthetic reagent. Applications are centered on its use as a chemical probe.

Research applications (general, literature context):

• Tool compound for modulating the NF-κB/IKK pathway in biochemical and cellular studies. Researchers commonly employ such probes to dissect pathway dependence, validate target engagement in cells, and benchmark new inhibitor chemotypes.
• Use in target/pathway validation: Time-course studies, dose–response characterization, and washout/recovery experiments to explore reversibility and kinetics of signaling changes.
• Chemical biology workflows: Chemical rescue/antagonism experiments, combination studies with upstream/downstream modulators, and orthogonal assay confirmation (e.g., biochemical enzyme inhibition vs. cell-based reporter assays).

Practical tips:

• Prepare concentrated stock solutions in DMSO; avoid freeze–thaw cycling (see Storage tab).
• Confirm identity/purity by LC–MS or HPLC against the supplied CoA when quantitative interpretation is required.
• Include proper vehicle controls (matched DMSO) and evaluate potential off-target effects with counter-screens.

Note: No medical or clinical use is intended; this product is for laboratory research only.

Reaction Conditions

This section typically applies to reagents used in chemical synthesis. MLN120B is supplied as a finished small-molecule probe; no specific synthetic reaction conditions are associated with its use.

General laboratory handling conditions (non-spec):

• Stock preparation: Dissolve in dry, anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM). Vortex and, if needed, sonicate briefly to aid dissolution. Avoid moisture ingress to the stock vial.
• Working solutions: Dilute into assay buffer or cell culture media with thorough mixing to avoid local over-concentration; maintain consistent vehicle (DMSO) across controls.
• Light/temperature: Many heteroaromatic small molecules are light- and heat-sensitive; minimize exposure to bright light and avoid prolonged heating. Store at the recommended temperature (see Storage tab).

Yield/performance expectations: Not applicable.

For any synthetic derivatization or route scouting, consult the primary literature for MLN120B or related scaffolds; conditions will vary widely based on the chosen transformation.

Safety & Handling

Authoritative safety information resides in the product’s SDS. The following are general laboratory practices for handling research small molecules.

• GHS classification, signal word, pictograms, H-statements: Not specified for this item; refer to the SDS.
• Primary hazards (general): Low-volatility organic solids may cause irritation to skin, eyes, and respiratory tract; toxicity profiles vary by compound. Avoid inhalation of dust and contact with skin/eyes. Handle in a fume hood when weighing or dissolving.
• PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use dust control practices and eye protection during weighing.
• Incompatibilities: Strong oxidizers, strong acids/bases, and reactive reducing agents may be incompatible depending on functional groups (consult SDS/CoA). Avoid prolonged exposure to moisture, light, and elevated temperature.
• First aid (general):
  • Inhalation: Move to fresh air; seek medical attention if symptoms occur.
  • Skin contact: Wash with soap and water; remove contaminated clothing.
  • Eye contact: Rinse cautiously with water for several minutes; remove contact lenses if present and easy; seek medical attention if irritation persists.
  • Ingestion: Rinse mouth; seek medical attention.
• Spill/cleanup: Avoid dust formation; collect with inert absorbent; dispose per local regulations.
• Fire: Use CO2, dry chemical, or foam; combustion may produce irritating/toxic fumes; firefighters wear SCBA.

Always consult the SDS for the specific lot before use.

Solvent Selection

This product is a small-molecule research tool rather than a solvent; solvent choice here refers to dissolving/stock preparation for assays.

General/literature-based guidance (non-spec):

• Primary stock solvent: DMSO is typically preferred for hydrophobic kinase-pathway modulators due to high solubilizing power and chemical compatibility across many assays.
• Secondary options: DMF or NMP can be used if DMSO solubility is limited; ensure biological system tolerance and assess potential interference.
• Aqueous work: Prepare working dilutions by adding the DMSO stock into buffered aqueous media (e.g., PBS, assay buffer, or culture media) with vigorous mixing to avoid local supersaturation; keep final DMSO ≤0.1–0.5% v/v as the system allows.
• Co-solvents/surfactants: Small fractions of ethanol, PEG-400, or nonionic surfactants (e.g., 0.01–0.05% Tween-20) may assist solubilization in biochemical assays; validate for your readout.

Selection tips:

• Prioritize DMSO for highest solubility and stability; switch to DMF/NMP only if justified and compatible with the assay.
• Filter sterilize through 0.22 µm PTFE for cell-based work if needed; avoid cellulose ester filters if using strong organic solvents.

Storage & Reconstitution

• Storage conditions (item-specific): Store at -20°C (as provided). Protect from moisture and light. Keep container tightly closed.
• Shipping: Ice chest + ice pads (as provided).
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution and handling (general, non-spec):

• Solvent: Use anhydrous DMSO to prepare a concentrated stock solution. Filter sterilize through a 0.22 µm PTFE filter for cell-based applications if required.
• Aliquoting: Divide stock into single-use aliquots (e.g., 10–50 µL) in amber or low-bind tubes to avoid repeated freeze–thaw and adsorption losses.
• Freeze–thaw: Minimize cycles; repeated thawing can degrade sensitive small molecules and alter potency. Store aliquots at −20°C or −80°C per your lab’s practices.
• Working solutions: Prepare immediately before use. Avoid long-term storage of aqueous dilutions; many hydrophobic probes have limited stability in water-based media.
• Stability/shelf life: Not specified for this item; refer to CoA/Spec Sheet and SDS. Perform periodic QC (e.g., LC–MS) for extended projects.

Disposal: Dispose of solutions and solids in accordance with institutional and local regulations for organic chemical waste.

Structure & Identity

Brief: MLN120B is a small‑molecule chemical probe commonly used to modulate the NF-κB signaling pathway in research settings (reported in literature as an IKKβ/IKK2 pathway inhibitor). Item-specific identifiers are limited in this listing.

• Product name: MLN120B (research tool compound)
• CAS: 783348-36-7 (as provided)
• PubChem CID: 9929127 (as provided)
• Grade: Moligand™ (see Quality & Grades tab)
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general, literature context):

• MLN120B is described in the literature as an aryl-heteroaryl small molecule with features typical for ATP-competitive kinase-pathway modulators (e.g., multiple aromatic rings, heteroatoms enabling H-bonding, and lipophilic moieties for target engagement). Exact atom connectivity for this SKU is not specified here; consult the CoA/SDS for definitive structure.

2D description (general):

• Multi-ring scaffold containing heteroatoms (N, O and/or others) arranged to present H-bond donor/acceptor pairs and planar aromatic surfaces compatible with kinase-pocket interactions (literature, general).

Synthetic Utility

MLN120B is provided as a finished research compound and is not generally used as a synthetic building block.

Notes for synthetic chemists (general):

• While not intended for derivatization, researchers occasionally prepare structural analogs to explore SAR around the MLN120B chemotype. Such efforts usually involve modifications on peripheral aryl/heteroaryl substituents while retaining core H-bonding vectors.
• If analoging is desired, typical transformations may include late-stage cross-couplings (e.g., Suzuki–Miyaura, Buchwald–Hartwig) on halogenated intermediates of the scaffold, amide couplings, or heteroaryl N-oxide reductions, depending on the specific published route for the chemotype.

Caveat:

• No route-of-synthesis, intermediate identities, or functional handles are specified for this SKU. For synthetic campaigns, consult the primary literature on MLN120B or related scaffolds and confirm any proposed derivatization on independently synthesized material.

Target Specificity

Antibody-style target specificity (antigen/clone/isotype/species) does not apply to this small-molecule product.

General literature context (non-spec): MLN120B is reported as a chemical probe used to modulate the IKKβ–NF-κB signaling pathway. Exact potency and selectivity values vary by assay; consult primary references and the product’s CoA for any available characterization notes.

No item-specific target-binding specifications are provided in this listing.