Common name
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
IUPAC name
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILES
O=CN1C(Cc2c(cccc2)C1)C(=O)O
Common name
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
IUPAC name
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILES
O=CN1C(Cc2c(cccc2)C1)C(=O)O
INCHI
InChI=1S/C11H11NO3/c13-7-12-6-9-4-2-1-3-8(9)5-10(12)11(14)15/h1-4,7,10H,5-6H2,(H,14,15)/t10-/m0/s1
FORMULA
C11H11NO3
Common name
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
IUPAC name
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Molecular weight
205.210
clogP
0.924
clogS
-1.056
Frequency
0.0007
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
57.61
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00556 | Moexipril |
|
Angiotensin-Converting Enzyme Inhibitors; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; | For the treatment of hypertension. |
| FDBD00741 | Quinapril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; | For the treatment of hypertension and as adjunct therapy in the treatment of congestive heart failure. May also be used to slow the rate of progression of renal disease in hypertensive individuals with diabetes mellitus and microalbuminuria or overt nephropathy. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2f6z_ligand_2_1.mol2 | 2f6z | 0.779817 | -7.21 | O=C(NC)[C@H]1N(Cc2ccccc2C1)C(=O)C | 17 |
| 2f71_ligand_2_4.mol2 | 2f71 | 0.779817 | -7.20 | c1ccc2c(c1)CN([C@@H](C2)C(=O)NC)C(=O)C | 17 |
| 2f6z_ligand_1_0.mol2 | 2f6z | 0.779817 | -6.96 | O=C(NC)[C@H]1N(Cc2ccccc2C1)C=O | 16 |
| 2f71_ligand_1_1.mol2 | 2f71 | 0.779817 | -6.95 | c1ccc2c(c1)CN([C@@H](C2)C(=O)NC)C=O | 16 |
| 2g8n_ligand_1_0.mol2 | 2g8n | 0.760417 | -7.66 | [C@H]1([NH2+]Cc2ccccc2C1)CO | 12 |
| 2obf_ligand_1_0.mol2 | 2obf | 0.760417 | -7.63 | [C@H]1([NH2+]Cc2ccccc2C1)CO | 12 |
| 2f6z_ligand_3_4.mol2 | 2f6z | 0.758929 | -7.26 | O=C(NC)[C@H]1N(Cc2ccccc2C1)C(=O)CC | 18 |
| 2f71_ligand_3_6.mol2 | 2f71 | 0.758929 | -7.25 | CCC(=O)N1Cc2c(cccc2)C[C@H]1C(=O)NC | 18 |
123 ,
13
