ML390 - ≥99% , CAS No.2029049-79-2

CAS: 2029049-79-2 Cat. No.: M413994 Formula: C₂₁H₂₁F₃N₂O₃ Molecular Weight: 406.4 PubChem CID: 71768304

GRADE & PURITY ≥99%

Synonyms

N-(2-((R)-1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)ethyl)-4-(trifluoromethoxy)benzamide | (R)-N-(3-oxo-3-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)propyl)-4-(trifluoromethoxy)benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

ML390 ML390 is a human DHODH inhibitor with an IC50 of 0.56 μM and induces differentiation in acute myeloid leukemia.

Targets

DHODH (Cell-free assay) 0.56 μM

In vitro

ML390 was active with an ED50 (effective concentration triggering 50% of its maximal differentiation activity) of 2 μM in murine and human AML cell lines, offering insight into the mechanism of overcoming differentiation arrest. DHODH inhibitors demonstrated effective at prolonging survival in animal models of leukemia.

Cell Research(from reference)

Cell lines：Lys-GFP-ER-HoxA9 cells 

Concentrations：10 μM 

Incubation Time：48 h 

Specifications

Synonyms

N-(2-((R)-1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)ethyl)-4-(trifluoromethoxy)benzamide | (R)-N-(3-oxo-3-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)propyl)-4-(trifluoromethoxy)benzamide

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

ML390 is a human DHODH inhibitor with an IC50 of 0.56 μM and induces differentiation in acute myeloid leukemia.

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.

Purity

≥99%

Product Properties

• ALogP: 5.065
• HBD Count: 2
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 504772231
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772231
• Canonical Smiles: C1CC(C2=CC=CC=C2C1)NC(=O)CCNC(=O)C3=CC=C(C=C3)OC(F)(F)F
• IUPAC Name: N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide
• InChIKey: SGNRHEDBLPGDDC-GOSISDBHSA-N
• INCHI: 1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
• Isomeric SMILES: C1C[C@H](C2=CC=CC=C2C1)NC(=O)CCNC(=O)C3=CC=C(C=C3)OC(F)(F)F
• PubChem CID: 71768304
• Molecular Weight: 406.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Tetralins Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Trihalomethanes Secondary carboxylic acid amides Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Beta amino acid or derivatives - Tetralin - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Secondary carboxylic acid amide - Carboxamide group - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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)

DHODH Tclin Dihydroorotate dehydrogenase (quinone), mitochondrial (1 Activities)

Discover Target: DHODH

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

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

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

THP-1 (11052 Activities)

Explore this target

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

U-937 (7138 Activities)

Explore this target

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

env Envelope protein (17 Activities)

Discover Target: env

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 81 mg/mL (199.31 mM); Ethanol: 60 mg/mL (147.63 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 81
• DMSO(mM) Max Solubility: 199.3110236
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 406.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 406.15 Da
• Monoisotopic Mass: 406.15 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 562.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Item-specific

• Tested applications, recommended dilutions, and positive controls: Not specified for this item; refer to CoA/Spec Sheet.

General assay protocol template (non-item-specific)

• Stock: Prepare 10 mM in dry DMSO; aliquot and store at −20°C, protected from light.
• Plate-based dose–response: Perform 10-point 1:3 serial dilutions; maintain constant final DMSO across all wells (e.g., 0.2%). Include vehicle controls.
• Incubation: Select time based on assay biology (e.g., 30–60 min for enzyme assays; 4–24 h for cellular phenotypes). Avoid edge effects by using plate sealers and controlled humidity.
• Readout: Use orthogonal methods when possible (e.g., enzymatic vs. biophysical) to rule out assay artifacts.
• Data QC: Inspect for precipitation, signal saturation, and outliers; fit to a four-parameter logistic model to obtain potency metrics.

Note: Adapt parameters to your specific assay and consult literature for compound-specific recommendations if available.

Biological Roles

Item-specific

• No biological target, pathway, or mode-of-action information is provided in the Product Data for ML390. Use is restricted to research only.

General context for small-molecule probes (non-item-specific)

• Small molecules in screening libraries are employed to modulate protein function, signaling pathways, or phenotypes to elucidate biological mechanisms.
• Typical experimental objectives include: confirming target engagement, mapping pathway dependencies, and validating phenotypic observations through orthogonal assays.
• Off-target considerations: Chemical probes can exhibit polypharmacology; include appropriate counterscreens and chemoproteomic or thermal-shift methods to corroborate target engagement.
• ADME-relevant properties (solubility, stability, permeability, efflux liability) can strongly influence cellular potency; assess with parallel biochemical and cellular assays to distinguish intrinsic potency from exposure effects.

Experimental guidance

• Start with a broad concentration range to bracket activity; keep final solvent (DMSO) constant across wells.
• Incorporate time-course experiments to assess onset/offset of action and potential covalency or irreversible effects (if suspected from structure; not available here).

Disclaimer

• Without item-specific structural/target data, no definitive biological role can be assigned here. Consult primary literature associated with CAS 2029049-79-2 or PubChem CID 71768304 for validated targets and recommended use.

Buffer Applications

Not typically applicable

• ML390 is a bioactive small molecule, not a buffering agent. It is not used to set or maintain pH.

Practical note (general)

• When formulating for assays, dissolve ML390 in DMSO to create a concentrated stock, then dilute into a compatible biological buffer (e.g., PBS, HEPES, Tris) while keeping final DMSO low (often ≤0.1–1% v/v). Confirm that the buffer system does not precipitate the compound and does not interfere with assay readouts.

Green Alternatives

Relevance

• As a bioactive screening compound, ML390 itself is not a process solvent or reagent where “green replacement” strategies commonly apply. Nevertheless, greener handling can be considered for dissolution and assay preparation.

Greener practice suggestions (general)

• Prefer aqueous buffers with minimal DMSO content consistent with assay performance (e.g., ≤0.1–0.5% v/v when feasible) to reduce solvent burden.
• Evaluate ethanol (≤0.1–0.5%) as a cosolvent only if compatible with the biological system; it is more volatile but often considered less persistent than DMSO.
• Minimize DMF and halogenated solvents due to toxicity and disposal impacts.
• Use low-volume, high-throughput formats to reduce chemical usage and waste.
• Implement microplate sealing to limit solvent evaporation and operator exposure.

Comparison table (general, non-item-specific)

• DMSO: Excellent solvency; widely compatible at ≤1% v/v; low volatility; disposal manageable; potential biological effects at higher %.
• Ethanol: Moderate solvency; low persistence; tighter assay limits; higher volatility/evaporation.
• Aqueous with surfactant (e.g., 0.01–0.05% Tween-20): Can reduce aggregation/precipitation; ensure no assay interference.

Note

• These are general solvent-handling considerations; no item-specific green metrics (EHS scores, LCA) are available for this product.

Pharmaceutical Uses

Not applicable for this catalog item

• This product is sold strictly for research use only and is not intended for human or veterinary use, drug substance, or excipient applications.

General formulation context (non-item-specific)

• While some research compounds may later inspire pharmaceutical leads, ML390 (as offered) has no pharmacopeial status, excipient monograph, or approved formulation role disclosed in the Product Data.
• If conducting preclinical research, characterize solid form (salt vs. free base, polymorph), solubility, and stability; these parameters are not specified here and must be determined experimentally.

Regulatory note

• Do not use in diagnostic procedures or clinical applications. Follow institutional policies for handling experimental compounds.

Physical Properties

Item-specific (from Product Data)

• Physical state/appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.

Not specified for this item; refer to CoA/Spec Sheet

• Melting point, boiling point, density, refractive index, UV cutoff, water content, residual solvents, and solubility profile are not provided for this catalog item.

General/literature guidance (non-item-specific)

• Many screening compounds are provided as solids with limited aqueous solubility; dissolution for biological assays is commonly performed in anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM), then diluted into assay buffers.
• Typical solubility testing workflow: prepare serial dilutions in DMSO, then evaluate precipitation upon dilution into the chosen buffer (monitor by turbidity or LC/UV).
• If the compound contains ionizable groups (unknown here), solubility can sometimes be improved by suitable buffer pH adjustment or cosolvents (0.1–1% DMSO, 10–20% PEG400, or 1–10% ethanol); verify compatibility with your assay system.
• Hygroscopicity and photolability are compound-dependent; in absence of data, protect from light and moisture and minimize freeze–thaw cycles.

Quality & Grades

Item-specific (from Product Data)

• Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.

How to interpret grading and documentation (general guidance)

• Bioactive screening compounds are typically supplied at high chemical purity (often ≥95% by HPLC/LC–MS) to ensure reliable biological readouts. Confirm actual purity, analytical method (HPLC/UPLC conditions), and identity verification (MS, NMR) on the supplied CoA.
• Residual solvent profile, water content (KF), and salt/form (free base vs. HCl salt, hydrate/solvate) can affect mass dosing and solubility. Verify with CoA prior to preparing assay stocks.
• If the listing includes “stabilizer” or “formulation” (not specified here), note its impact on UV background and bioassays. Some stabilizers can interfere with sensitive readouts.
• Batch-to-batch consistency: For SAR and reproducibility, retain CoAs and assign internal lot tracking. If switching lots, re-verify potency/solubility in a small pilot.

Documentation to request/consult

• CoA with: assay purity, chromatographic trace, identity (MS, NMR), counter-ion/salt content, water/volatile content if available.
• SDS for hazards and safe handling.
• Spec sheet for any recommended solvents, reconstitution notes, and storage life.

Reaction & Applications

Item-specific (from Product Data)

• Manufacturer applications: Not specified for this item; refer to catalog/CoA.

Applicability for this product category

• ML390 is listed under small molecules/compound libraries and is generally used as a bioactive tool compound for target/pathway interrogation in biochemical or cell-based assays, not as a synthetic reagent.

Typical research applications (general, non-item-specific)

• Primary/secondary screening: Establish concentration–response relationships (e.g., 10-point, 1:3 serial dilutions) to estimate potency in enzyme, receptor, or phenotypic assays.
• Mechanistic studies: Probe pathway dependence by time-of-addition experiments, washout studies, or rescue with pathway agonists/antagonists.
• Selectivity profiling: Cross-screen against related targets to map off-target windows; combine with counterscreens for assay interference (e.g., redox, fluorescence quenchers).
• Chemical biology: Use in combination with genetic perturbations (knockdown/knockout/overexpression) to validate on-target effects.

Practical tips

• Prepare concentrated DMSO stocks (e.g., 10 mM), aliquot to avoid freeze–thaw. Verify stability by LC–MS after storage.
• Check for assay interference: intrinsic fluorescence/absorbance, aggregation (use detergent controls), and redox activity (use orthogonal readouts).
• Include vehicle controls matching maximal DMSO percentage.

Note: No target, potency, or selectivity data are provided in the Product Data; consult primary literature for ML390 (CAS 2029049-79-2) before designing experiments.

Reaction Conditions

Not applicable to this product’s intended use

• ML390 is not provided as a reagent for chemical transformations. No reaction conditions (solvent, temperature, catalyst) pertain to this listing.

Assay handling conditions (general, non-item-specific)

• Stock preparation: Dissolve in anhydrous DMSO (e.g., 10 mM), vortex/sonicate as needed. Filter if particulates persist.
• Assay dilution: Add DMSO stocks to buffer under mixing to reach final assay concentrations while maintaining constant DMSO across controls.
• Storage/stability checks: Periodically verify integrity by LC–MS or HPLC after storage at −20°C.

Safety & Handling

Item-specific (from Product Data)

• GHS classification, signal word, pictograms, and H-statements: Not specified for this item; refer to SDS.
• Storage: Store at -20°C. Shipped in ice chest with ice pads.

General laboratory safety guidance (defer to SDS for authoritative details)

• Handle in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and suitable gloves (e.g., disposable nitrile). Avoid inhalation, ingestion, skin/eye contact.
• Unknown hazard profile: treat as harmful/irritant by default. Avoid aerosol formation and use secondary containment during weighing and solution prep.
• If dust or powders are present: use antistatic measures and gentle handling to minimize airborne particulates.
• First aid (general): In case of skin contact, wash with soap and water; eye contact, rinse cautiously with water for several minutes and seek medical attention; inhalation, move to fresh air; ingestion, rinse mouth and seek medical advice. Provide the SDS to medical personnel.
• Incompatibilities: Absent item data, keep away from strong oxidizers and acids/bases until compatibility is known. Avoid prolonged exposure to heat, light, and moisture.
• Waste disposal: Collect as organic chemical waste; do not discharge to drains. Follow institutional and local regulations.
• For screening use: Prepare small DMSO stocks in closed vials to limit operator exposure; label clearly with date, concentration, and any known hazards.

Always consult the product’s SDS for definitive safety and regulatory information.

Solvent Selection

Item-specific (from Product Data)

• Solubility/miscibility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for bioactive small molecules (non-item-specific)

• Primary stock solvent: Anhydrous DMSO is the default for lipophilic screening compounds owing to high solvency and broad assay compatibility at ≤0.1–1% v/v in final wells.
• Secondary solvents (if needed): DMF or ethanol can assist dissolution; PEG400 or aqueous co-solvent systems may help for hydrophobic entities, but confirm assay tolerance.
• Aqueous buffers: If the compound bears ionizable groups (unknown here), adjust buffer pH one unit above/below pKa to favor the soluble form. Without pKa data, empirical screening of pH 6.5–8.0 in PBS/HEPES is pragmatic.
• Order of addition matters: Pre-dissolve fully in DMSO at high concentration, then add to vigorously mixing buffer to minimize precipitation. Avoid local supersaturation.
• Filtration: 0.22 µm PVDF/nylon filters can remove particulates post-dilution; check for adsorptive losses with low-binding plastics.

Comparison (general)

• DMSO vs ethanol: DMSO offers superior solvency but can affect cell membranes at >0.5–1% v/v; ethanol has stricter assay limits (often ≤0.1–0.5%) and higher volatility.
• DMSO vs DMF: DMF is less favored biologically; use only if validated for the assay system.

Storage & Reconstitution

Item-specific (from Product Data)

• Storage conditions: Store at −20°C.
• Shipping: Ice chest with ice pads.

Not specified for this item; refer to CoA/Spec Sheet

• Appearance, exact solvent recommendations, concentration limits, and long-term stability are not specified for this catalog item.

General best practices (non-item-specific)

• Upon receipt: Allow container to equilibrate to room temperature in a desiccator before opening to avoid moisture condensation.
• Reconstitution: Prepare a concentrated stock in anhydrous DMSO (e.g., 10–50 mM). Vortex/brief sonication to aid dissolution. If necessary, warm gently (≤37°C) briefly; avoid prolonged heating.
• Aliquoting: Dispense into single-use volumes (e.g., 10–50 µL) in low-binding tubes to minimize freeze–thaw cycles and adsorption.
• Storage of solutions: Store DMSO stocks at −20°C to −80°C, protected from light and moisture. Record preparation date and concentration on the vial.
• Stability monitoring: Periodically check purity by LC–MS/HPLC. Discard if significant degradation or precipitation is observed.
• Working solutions: Prepare fresh in assay buffer on the day of use. Maintain consistent final solvent percentage across samples and controls.

Research use only

• This product is intended solely for laboratory research. Consult the CoA/SDS for any additional, lot-specific instructions.

Structure & Identity

Item-specific (from Product Data)

• SKU: M413994
• Product name: ML390
• CAS: 2029049-79-2
• PubChem CID: 71768304
• InChIKey: 335375 (as provided)
• Storage: Store at -20°C
• Shipped in: Ice chest + ice pads

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.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Stereochemistry/functional groups: Not specified for this item; refer to CoA/Spec Sheet.

General notes

• ML390 is listed under “Small Molecules and Compound Libraries,” indicating a bioactive screening tool compound rather than a synthetic reagent.
• Without a provided structure, detailed functional-group analysis, ring systems, and 2D depiction cannot be described here. Consult the CoA/SDS or primary literature associated with CAS 2029049-79-2 and CID 71768304 for definitive structural information.

Synthetic Utility

Not typically applicable

• ML390 is supplied as a bioactive small-molecule probe for screening and mechanistic studies, not as a synthetic reagent, ligand, or catalyst.

General note

• If structural information becomes available (via CoA or literature), chemists may derive analogs for SAR; however, no building-block or reagent functions are indicated in the Product Data.

Target Specificity

Item-specific

• Target/epitope/clone/isotype/species reactivity: Not applicable; this product is a small molecule, not an antibody or biologic.
• No target, selectivity, or potency data are provided in the Product Data. Refer to primary literature for ML390 (CAS 2029049-79-2; CID 71768304) for any validated target interactions.