Bms-593214
Basic information
- CAS
1004551-40-9- Standard SMILES
COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccc(C(=O)O)cc2)cc1O- InChIKey
UZOHOGNUODEPEP-USOMCTOXSA-N- Molecular formula
- C31H27N3O4
- Average molar mass
- 505.6 g/mol
- Monoisotopic mass
- 505.20015635
Overview
an antithrombotic agent; structure in first source
Names & identifiers
- Preferred name
- Bms-593214
- IUPAC
- 4-[2-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid
- English name
- BMS-593214
- Molecular formula
- C31H27N3O4
- Molecular weight
- 505.56
Names & synonyms
BMS-5932141004551-40-9XD269G3O31(1,1'-Biphenyl)-4-carboxylic acid, 2'-((6R,6aR,11bR)-2-(aminoiminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno(2,1-C)quinolin-6-yl)-5'-hydroxy-4'-methoxy-BMS593214RefChem:199932Bms 593214UNII-XD269G3O31CHEMBL24093142'-[(6r,6ar,11br)-2-Carbamimidoyl-6,6a,7,11b-Tetrahydro-5h-Indeno[2,1-C]quinolin-6-Yl]-5'-Hydroxy-4'-Methoxybiphenyl-4-Carboxylic Acidorb1737820SCHEMBL4940602
Show more names
[1,1'-Biphenyl]-4-carboxylic acid, 2'-[(6R,6aR,11bR)-2-(aminoiminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxy-
BDBM50437438DA-61770HY-114511CS-0063347Q272937881GE4-[2-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid
Database identifiers
- CAS
1004551-40-9
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 875
Physicochemical properties
- Boiling point
- 734.2 · 734.2±70.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 4.19 · 4.19±0.10(Predicted)
- form
- Solid
- color
- White to light yellow
- FDA UNII
- 269 G3O31 · XD269G3O31
Chemistry & industry
Applications
UsesBMS-593214 is an active site-directed factor (F) VIIa inhibitor. BMS-593214 shows antithrombotic and antihaemostatic properties. BMS-593214 is a direct competitive inhibitor of human FVIIa and a non-competitive inhibitor of Viia-activated substrate FX. BMS-593214 prevents electroinduced carotid artery thrombosis (AT) and wire induced vena cava thrombosis (VT)[1].
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Compound notes
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