cimpuciclib   Click here for help

GtoPdb Ligand ID: 11409

Synonyms: example 63 [WO2018045956A1]
Compound class: Synthetic organic
Comment: The chemical structure that was submitted to the WHO for the INN cimpuciclib, matches the stucture of example 63 that is claimed in patent WO2018045956A1 [1]. Data is provided in WO2018045956A1 for example 63's inhibitory activity at CDK4 and CDK6, and for antiproliferative activity against Colo205 colon cancer cells in vitro (IC50 141 nM) and Colo205 xenografts in nude mice.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 100.86
Molecular weight 542.29
XLogP 4.62
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1ccc(nc1C)Nc1ncc(c(n1)c1ccc2c(c1)n(C(C)C)c(n2)C)F)N1CCC(CC1)NC1CC1
Isomeric SMILES O=C(c1ccc(nc1C)Nc1ncc(c(n1)c1ccc2c(c1)n(C(C)C)c(n2)C)F)N1CCC(CC1)NC1CC1
InChI InChI=1S/C30H35FN8O/c1-17(2)39-19(4)34-25-9-5-20(15-26(25)39)28-24(31)16-32-30(37-28)36-27-10-8-23(18(3)33-27)29(40)38-13-11-22(12-14-38)35-21-6-7-21/h5,8-10,15-17,21-22,35H,6-7,11-14H2,1-4H3,(H,32,33,36,37)
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Molecular structure representations generated using Open Babel