CDK12 inhibitor 2   Click here for help

GtoPdb Ligand ID: 10063

Compound class: Synthetic organic
Comment: This compound is a novel and selective cyclin-dependent kinase 12 (CDK12) and CDK13 inhibitor [1]. It is a chemical probe that is suitable for functional studies of CDK12, and a scaffold for further drug discovery efforts. CDK12 is an oncology drug target as its inhibition sensitises cancer cells to DNA-damaging reagents and DNA-repair inhibitors. The chemical structure was generated from the SMILES string supplied with the original J Med Chem article by Ito et al. (2018) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 103.05
Molecular weight 532.26
XLogP 6.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc(nc1)NC1CCC(CC1)N(c1ccc(cc1)c1ccc(=O)n(c1)C)C(=O)NCc1ccccc1
Isomeric SMILES N#Cc1ccc(nc1)N[C@@H]1CC[C@H](CC1)N(c1ccc(cc1)c1ccc(=O)n(c1)C)C(=O)NCc1ccccc1
InChI InChI=1S/C32H32N6O2/c1-37-22-26(10-18-31(37)39)25-8-13-28(14-9-25)38(32(40)35-20-23-5-3-2-4-6-23)29-15-11-27(12-16-29)36-30-17-7-24(19-33)21-34-30/h2-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,1H3,(H,34,36)(H,35,40)/t27-,29-
InChI Key HDJBGURZVALLMD-KWQFAZJVSA-N
References
1. Ito M, Tanaka T, Toita A, Uchiyama N, Kokubo H, Morishita N, Klein MG, Zou H, Murakami M, Kondo M et al.. (2018)
Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors.
J. Med. Chem., 61 (17): 7710-7728. [PMID:30067358]