BMS-387032   

GtoPdb Ligand ID: 5670

Synonyms: BMS 387032 | BMS387032 | compound 21 [PMID: 15027863] | SNS 032 | SNS-032
Compound class: Synthetic organic
Comment: BMS-387032 was originally reported as a potent and selective inhibitor of cyclin-dependent kinase 2 [3]. It has subsequently been discovered to potently inhibit CDK7 and CDK9 [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 133.59
Molecular weight 380.13
XLogP 0.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CCNCC1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C
Isomeric SMILES O=C(C1CCNCC1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C
InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
InChI Key OUSFTKFNBAZUKL-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel