Cdk1 inhibitor - Moligand™, ≥95% , Inhibitor of cyclin dependent kinase 1, CAS No.220749-41-7, Inhibitor of cyclin dependent kinase 1

CAS: 220749-41-7 Cat. No.: C336671 Formule: C₁₇H₁₁ClN₂O Poids moléculaire: 294.7

GRADE & PURITY Moligand™, ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Cdk1 Inhibitor is an indolylmethylene-2-indolinone derivative that exhibits potent anti-proliferative properties (IC50 = 2 μM HeLa cells). Cdk1 Inhibitor acts as a selective and ATP-competitive inhibitor of Cdk1/cyclin B (IC|50|= 5.8 μM). Also inhibits Cdk5 with a IC|50|= 25 μM. Binds to the ATP pocket on the Cdk1 active site. Does not affect the activity of GSK-3b even at 100 μM concentrations.

Specifications

Spécifications et pureté

Moligand™, ≥95%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

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

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of cyclin dependent kinase 1

Pureté

≥95%

Noms et identifiants

Pubchem Sid

504750586

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750586

Sourires canoniques

C1=CC=C2C(=C1)C(=CC3=C(NC4=CC=CC=C43)Cl)C(=O)N2

IUPAC Name

3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one

InChIKey

QJKBRWSJWQVKLY-UHFFFAOYSA-N

INCHI

1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)

Isomères SMILES

C1=CC=C2C(=C1)C(=CC3=C(NC4=CC=CC=C43)Cl)C(=O)N2

Poids moléculaire

294.7

Reaxy-Rn

29374071

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29374071&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Indolines Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Dihydroindole - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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)

CDK1 Tchem Cyclin-dependent kinase 1 (1 Activities)

Discover Target: CDK1

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

Propriétés chimiques et physiques

• Solubilité: DMSO
• Point d'ébullition (°C): ~518.02° C (Predicted)
• Point de fusion (°C): ~221.02° C (Predicted)
• Poids moléculaire: 294.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 294.056 Da
• Monoisotopic Mass: 294.056 Da
• Topological Polar Surface Area: 44.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 464.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1