CGP74514A   Click here for help

GtoPdb Ligand ID: 5945

Synonyms: CGP 74514A | CGP-74514A
PDB Ligand
Compound class: Synthetic organic
Comment: CGP74514A was originally reported as a CDK1 inhibitor [3], however later studies have identified more potent inhibitory activity against CDK2 and CDK5 and at least some inhibition of CDKs 4, 7 and 9 [4]. This latter experimental evidence suggests that researchers should consider CGP74514A as a pan-CDK inhibitor, in acknowledgement of its promiscuous selectivity profile.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 93.68
Molecular weight 385.18
XLogP 3.94
No. Lipinski's rules broken 0
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Canonical SMILES CCn1cnc2c1nc(NC1CCCCC1N)nc2Nc1cccc(c1)Cl
Isomeric SMILES CCn1cnc2c1nc(N[C@@H]1CCCC[C@@H]1N)nc2Nc1cccc(c1)Cl
InChI InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
CGP 74514A | CGP-74514A
Database Links Click here for help
CAS Registry No. 190654-01-4
ChEMBL Ligand CHEMBL367625
GtoPdb PubChem SID 178102568
PubChem CID 2794188
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