BMS-962212   Click here for help

GtoPdb Ligand ID: 9884

Synonyms: BMS962212 | compound 55 [PMID: 29077405]
Compound class: Synthetic organic
Comment: BMS-962212 is a reversible, direct, and highly selective small molecule inhibitor of the serine protease FXIa [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 153.34
Molecular weight 658.19
XLogP 2.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(C(=O)C1)c1cccc2c1CCN(C2C(=O)Nc1ccc(cc1)C(=O)O)C(=O)C=Cc1c(F)c(Cl)ccc1n1cnnn1
Isomeric SMILES CN1CCN(C(=O)C1)c1cccc2c1CCN([C@@H]2C(=O)Nc1ccc(cc1)C(=O)O)C(=O)/C=C/c1c(F)c(Cl)ccc1n1cnnn1
InChI InChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1
InChI Key WYFCZWSWFGJODV-MIANJLSGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
Synonyms Click here for help
BMS962212 | compound 55 [PMID: 29077405]
Database Links Click here for help
GtoPdb PubChem SID 363894178
PubChem CID 71548883
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