Cdk4/6 Inhibitor IV - ≥95% , CAS No.359886-84-3

CAS: 359886-84-3 Cat. No.: C336771 Molecular Weight: 456.58

GRADE & PURITY ≥95%

Synonyms

CINK4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Cdk4/6 Inhibitor IV is a cell-permeable triaminopyrimidine compound acting as a reversible and ATP-competitive inhibitor of Cdk4/6 (IC|50|= 1.5 μM and 5.6 μM for Cdk4/D1 and Cdk6/D1, respectively) with selectivity over Cdk5/p35 (IC50 = 25 μM), v-abl, c-met, IGF-1R and IR (IC|50|> 10 μM), Cdk2/A, Cdk2/E, Cdk4/D2, Cdk6/D2 (IC50 > 50 μM) and Cdk1/B (IC|50|> 100 μM). Cdk4/6 Inhibitor IV exhibits blocking of pRb phosphorylation at Ser780 and Ser795, induce cell cycle arrest (G0/G1), and apoptosis in U2OS and MRC-5 cells at 5 - 10 μM. Further, suppresses tumor growth in Xenograft mouse model (30 mg/kg, i.p.).

Specifications

Synonyms

CINK4

Specifications & Purity

≥95%

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.

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCNC1=CC(=NC(=N1)NC2=CC3=C(C=C2)N(C=C3)CC4=CC=CC=C4)NC5CCC(CC5)O
• IUPAC Name: 4-[[2-[(1-benzylindol-5-yl)amino]-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
• InChIKey: YVXCDLCJCIDFHE-UHFFFAOYSA-N
• INCHI: 1S/C27H32N6O/c1-2-28-25-17-26(29-21-8-11-23(34)12-9-21)32-27(31-25)30-22-10-13-24-20(16-22)14-15-33(24)18-19-6-4-3-5-7-19/h3-7,10,13-17,21,23,34H,2,8-9,11-12,18H2,1H3,(H3,28,29,30,31,32)
• Isomeric SMILES: CCNC1=CC(=NC(=N1)NC2=CC3=C(C=C2)N(C=C3)CC4=CC=CC=C4)NC5CCC(CC5)O
• Molecular Weight: 456.58
• Reaxy-Rn: 41458813
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41458813&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Secondary alkylarylamines Cyclohexanols Aminopyrimidines and derivatives Substituted pyrroles Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aminopyrimidine - Cyclohexanol - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Substituted pyrrole - Pyrimidine - Cyclic alcohol - Heteroaromatic compound - Pyrrole - Secondary alcohol - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Chemical and Physical Properties

• Solubility: Soluble in DMSO.
• Molecular Weight: 456.600 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 456.264 Da
• Monoisotopic Mass: 456.264 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 608.000
• 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