milvexian   Click here for help

GtoPdb Ligand ID: 11754

Synonyms: BMS-986177 | BMS986177 | compound 17 [PMID: 34494428] | JNJ-70033093 | JNJ70033093
PDB Ligand
Compound class: Synthetic organic
Comment: Milvexian (BMS-986177) is a clinical stage, macrocyclic, oral anti-coagulant. Mechanistically it is a factor XIa inhibitor [1-2]. Inhibiting factor XIa reduces thrombus formation without significantly altering hemostasis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 124.89
Molecular weight 625.13
XLogP 4.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1Nc2cnn(c2c2ccnc(c2)[C@H](CCC[C@H]1C)n1cnc(cc1=O)c1cc(Cl)ccc1n1nnc(c1)Cl)C(F)F
Isomeric SMILES C[C@@H]1CCC[C@@H](c2nccc(c2)c2c(cnn2C(F)F)NC1=O)n1cnc(cc1=O)c1c(ccc(c1)Cl)n1cc(nn1)Cl
InChI InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
InChI Key FSWFYCYPTDLKON-CMJOXMDJSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
coagulation factor XI Hs Inhibitor Inhibition 10.0 pKi - 1
pKi 10.0 (Ki 1.1x10-10 M) [1]
Description: Assay using purified human F11a
chymotrypsin C Hs Inhibitor Inhibition 7.5 pKi - 1
pKi 7.5 (Ki 3.5x10-8 M) [1]
kallikrein B1 Hs Inhibitor Inhibition 7.4 pKi - 1
pKi 7.4 (Ki 4.4x10-8 M) [1]