IUPAC name
N'-(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]ethanediamide
SMILES
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
Compound class
Factor Xa Inhibitors;
Therapeutic area
Edoxaban is indicated to reduce the risk of stroke and systemic embolism (SE) in patients with nonvalvular atrial fibrillation (NVAF). However, it should not be used in patients with creatinine clearance (CrCL) > 95 mL/min because of increased risk of ischemic stroke compared to warfarin at the highest dose studied (60 mg). It is also indicated for the treatment of deep vein thrombosis (DVT) and pulmonary embolism (PE) following 5-10 days of initial therapy with a parenteral anticoagulant.
Common name
Edoxaban
IUPAC name
N'-(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]ethanediamide
SMILES
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
INCHI
InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1
FORMULA
C24H30ClN7O4S
Common name
Edoxaban
IUPAC name
N'-(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]ethanediamide
Molecular weight
548.057
clogP
1.928
clogS
-4.956
HBond Acceptor
7
HBond Donor
3
Total Polar Surface Area
164.87
Number of Rings
4
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00355 | cyclohexane |
|
C1CCCCC1 | 0.0127 |
| FDBF00875 | 3-chloropyridine |
|
Clc1cccnc1 | 0.0048 |
| FDBF00925 | N,N-dimethylformamide |
|
O=CN(C)C | 0.0041 |
| FDBF04074 | N-cyclohexylformamide |
|
C1(CCCCC1)NC=O | 0.0007 |
| FDBF04075 | N,N-dimethylcyclohexanecarboxamide |
|
C1CCCC(C1)C(=O)N(C)C | 0.0003 |
| FDBF04076 | (1S,3S)-3-formamido-N,N-dimethyl-cyclohexanecarboxamide |
|
C1(CCCC(C1)C(=O)N(C)C)NC=O | 0.0003 |
| FDBF04077 | 5-methyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridine |
|
s1cnc2c1CN(CC2)C | 0.0003 |
