BMS-986141   Click here for help

GtoPdb Ligand ID: 12038

Synonyms: BMS986141 | compound 49 [PMID: 35729784]
Compound class: Synthetic organic
Comment: BMS-986141 is an orally active, selective, and reversible protease-activated receptor 4 (PAR4) antagonist with antiplatelet/antithrombotic activity [1]. It was developed as a back-up to lead compound BMS-986120.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 160.7
Molecular weight 561.11
XLogP 4.25
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(OCc2csc(n2)c2ccc(cc2)C(=O)N(C)C)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
Isomeric SMILES COc1nn2cc(nc2s1)c1cc2c(o1)cc(OC)cc2OCc1csc(n1)c1ccc(cc1)C(=O)N(C)C
InChI InChI=1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BMS986141 | compound 49 [PMID: 35729784]
Database Links Click here for help
BindingDB Ligand 176003
CAS Registry No. 1478711-48-6 (source: PubChem)
ChEMBL Ligand CHEMBL3716552
DrugBank Ligand DB14942
GtoPdb PubChem SID 472319161
PubChem CID 72188743
Search Google for chemical match using the InChIKey KEEBLYWBELVGPQ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey KEEBLYWBELVGPQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KEEBLYWBELVGPQ-UHFFFAOYSA-N