EDOXABAN
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
Molecular Identity
EDOXABAN
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
PubChem CID: 10280735
Edoxaban is a monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, a platelet aggregation inhibitor and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a monocarboxylic acid amide, a chloropyridine, a thiazolopyridine and a tertiary amino compound. It is a conjugate base of an edoxaban(1+).
2D Structure
Properties
C24H30ClN7O4S
Molecular Formula
548.10
Molecular Weight
g/mol
547.1769
Exact Mass
Da
1.4
XLogP
Drug-like (Lipinski: < 5)
165
TPSA
May have limited oral absorption
3
H-Bond Donors
8
H-Bond Acceptors
880
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
EDOXABAN480449-70-5DU-176NDU3J18APOCHEBI:85973DTXSID50197398N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]ethanediamideedoxabanumEthanediamide, N1-(5-chloro-2-pyridinyl)-N2-((1S,2R,4S)-4-((dimethylamino)carbonyl)-2-(((4,5,6,7-tetrahydro-5-methylthiazolo(5,4-c)pyridin-2-yl)carbonyl)amino)cyclohexyl)-Ethanediamide, N1-(5-chloro-2-pyridinyl)-N2-[(1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]-N'-(5-chloropyridin-2-yl)-N-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-((5-methyl6,7-dihydro-4H-(1,3)thiazolo(5,4-c)pyridine-2-carbonyl)amino)cyclohexyl)oxamideN'-(5-chloropyridin-2-yl)-N-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4H,5H,6H,7H-(1,3)thiazolo(5,4-c)pyridine-2-amido)cyclohexyl)ethanediamideN'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamideN-(5-chloropyridin-2-yl)-N'-((1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro(1,3)thiazolo(5,4-c)pyridine-2-carboxamido)cyclohexyl)oxamideN-(5-chloropyridin-2-yl)-N'-[(1S,2R,4S)-4-(N,N-dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl]oxamide
Data from PubChem (NCBI)
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