ML364 - ≥99% , CAS No.1991986-30-1

CAS: 1991986-30-1 Cat. No.: M413614 Formule: C₂₄H₁₈F₃N₃O₃S₂ Poids moléculaire: 517.54

QUALITÉ & PURETÉ ≥99%

Synonyms

ML364

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

ML364 is a small molecule inhibitor of thedeubiquitinase USP2with an IC50 of 1.1 μM in a biochemical assay using an internally quenched fluorescent di-ubiquitin substrate.

Targets

USP8 (Cell-free assay); USP2 (Cell-free assay) 0.95 μM; 1.1 μM

In vitro

ML364 induces an increase in cellular cyclin D1 degradation and causes cell cycle arrest in Mino and HCT116 cancer cell lines. ML364 is antiproliferative in cancer cell lines. ML364 also causes a decrease in homologous recombination-mediated DNA repair. It is inactive against caspase 6, caspase 7, MMP1, MMP9, and USP15, but does inhibit USP8 with an IC50 of 0.95 μM. In a panel of 102 kinases that included regulators of the cell cycle there is no binding observed to any of the enzymes tested using 10 μM ML364.

Cell Research(from reference)

Cell lines：LnCAP cells and MCF7 cells 

Concentrations：0-20 μM 

Incubation Time：24 h 

Spécifications

Synonymes

ML364

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

ML364 is a small molecule inhibitor of the deubiquitinase USP2 with an IC50 of 1.1 μM in a biochemical assay using an internally quenched fluorescent di-ubiquitin substrate.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥99%

Propriétés du produit

ALogP

5.475

hba_count

4

Nombre de HBD

2

Liaison rotative

7

Noms et identifiants

Pubchem Sid

504771991

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771991

Sourires canoniques

CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

IUPAC Name

2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide

InChIKey

QZUGMNXETPARLI-UHFFFAOYSA-N

INCHI

1S/C24H18F3N3O3S2/c1-15-7-10-18(11-8-15)35(32,33)30-20-13-17(24(25,26)27)9-12-19(20)22(31)29-23-28-21(14-34-23)16-5-3-2-4-6-16/h2-14,30H,1H3,(H,28,29,31)

Isomères SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

Poids moléculaire

517.54

Reaxy-Rn

30337063

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30337063&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Sulfanilides Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives 2,4-disubstituted thiazoles Organosulfonamides Vinylogous amides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Alkyl fluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Trifluoromethylbenzene - Sulfanilide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - 2,4-disubstituted 1,3-thiazole - Organosulfonic acid amide - Vinylogous amide - Aminosulfonyl compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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

Cibles associées (humaines)

HCT-116 (91556 Activities)

Explore this target

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

USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

Discover Target: USP2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 50 mg/mL (96.61 mM); Ethanol: 25 mg/mL (48.3 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 50
• DMSO (mM) Solubilité maximale: 96.6108899795185
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 517.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 517.074 Da
• Monoisotopic Mass: 517.074 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 822.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1991986-30-1, the molecular formula is C24H18F3N3O3S2, and the molecular weight is 517.54 g/mol. InChIKey QZUGMNXETPARLI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.