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 Molecular Weight: 294.7

GRADE & PURITY Moligand™, ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

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

Specifications & Purity

Moligand™, ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of cyclin dependent kinase 1

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504750586
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750586
• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CC3=C(NC4=CC=CC=C43)Cl)C(=O)N2
• Molecular Weight: 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
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: DMSO
• Boil Point(°C): ~518.02° C (Predicted)
• Melt Point(°C): ~221.02° C (Predicted)
• Molecular Weight: 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