BMS-986120   Click here for help

GtoPdb Ligand ID: 10269

Synonyms: BMS986120
Compound class: Synthetic organic
Comment: Orally active, selective, and reversible PAR4 antagonist.
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 5
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 152.86
Molecular weight 513.11
XLogP 2.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1cc(OCc2nc(sc2C)N2CCOCC2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
Isomeric SMILES COc1cc(OCc2nc(sc2C)N2CCOCC2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
InChI InChI=1S/C23H23N5O5S2/c1-13-17(25-21(34-13)27-4-6-31-7-5-27)12-32-18-8-14(29-2)9-19-15(18)10-20(33-19)16-11-28-22(24-16)35-23(26-28)30-3/h8-11H,4-7,12H2,1-3H3
InChI Key MINMDCMSHDBHKG-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
PAR4 Hs Antagonist Antagonist 10.0 pKd - 1
pKd 10.0 (Kd 9.8x10-11 M) [1]