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].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
1. Heathcote DA, Patel H, Kroll SH, Hazel P, Periyasamy M, Alikian M, Kanneganti SK, Jogalekar AS, Scheiper B, Barbazanges M et al.. (2010)
A novel pyrazolo[1,5-a]pyrimidine is a potent inhibitor of cyclin-dependent protein kinases 1, 2, and 9, which demonstrates antitumor effects in human tumor xenografts following oral administration.
J Med Chem, 53 (24): 8508-22. [PMID:21080703]