BS-194   Click here for help

GtoPdb Ligand ID: 8176

Synonyms: BS 194 | BS194 | compound 4k [PMID 21080703] [1]
PDB Ligand
Compound class: Synthetic organic
Comment: BS-194 is reported as a potent, orally available inhibitor of cyclin-dependent protein kinases (CDKs) 1, 2, 7 and 9 [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 5
Rotatable bonds 9
Topological polar surface area 114.94
Molecular weight 385.21
XLogP 2.52
No. Lipinski's rules broken 0
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Canonical SMILES OCC(C(CO)O)Nc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
Isomeric SMILES OC[C@@H]([C@@H](CO)O)Nc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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Molecular structure representations generated using Open Babel