IUPAC name
(1s,4s)-4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
SMILES
COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1
Compound class
Prodrugs;
Therapeutic area
For treatment of hypertension, improve exercise capacity in patients with CHF receiving angiotensin converting enzyme inhibition.
Common name
Candoxatril
IUPAC name
(1s,4s)-4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
SMILES
COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1
INCHI
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1
FORMULA
C29H41NO7
Common name
Candoxatril
IUPAC name
(1s,4s)-4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
Molecular weight
515.638
clogP
5.112
clogS
-5.759
HBond Acceptor
7
HBond Donor
2
Total Polar Surface Area
111.16
Number of Rings
4
Rotatable Bond
13
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00149 | 3-hydroxypropanoic acid |
|
C(O)CC(=O)O | 0.0038 |
| FDBF00805 | 2-methoxyethanol |
|
C(OC)CO | 0.0072 |
| FDBF01401 | cyclopentanecarboxamide |
|
C1(CCCC1)C(=O)N | 0.0003 |
| FDBF01408 | (2S)-3-hydroxy-2-methyl-propanoic acid |
|
CC(C(=O)O)CO | 0.0003 |
| FDBF01409 | 3-methoxypropanoic acid |
|
C(C(=O)O)COC | 0.0007 |
| FDBF01410 | (2S)-3-methoxy-2-methyl-propanoic acid |
|
COCC(C)C(=O)O | 0.0003 |
| FDBF01413 | cyclohexanecarboxylic acid |
|
C1(CCCCC1)C(=O)O | 0.0003 |
