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
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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
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11401 milvexian
Synonyms Click here for help
BMS-986177 | BMS986177 | compound 17 [PMID: 34494428] | JNJ-70033093 | JNJ70033093
Database Links Click here for help
CAS Registry No. 1802425-99-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL4112929
GtoPdb PubChem SID 458923789
PubChem CID 118277544
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UniChem Compound Search for chemical match using the InChIKey FSWFYCYPTDLKON-CMJOXMDJSA-N
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