| Compound Information | SONAR Target prediction |
| Name: | Captopril |
| Unique Identifier: | LOPAC 00579 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C9H15NO3S |
| Molecular Weight: | 203.175 g/mol |
| X log p: | -1.449 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 37.38 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 4 |
| Rotatable Bond Count: | 4 |
| Canonical Smiles: | CC(CS)C(=O)N1CCCC1C(O)=O |
| Class: | Neurotransmission |
| Action: | Inhibitor |
| Selectivity: | ACE |
| Generic_name: | Captopril |
| Chemical_iupac_name: | 1-(2-methyl-3-sulfanyl-propanoyl)pyrrolidine-2-carboxylic acid |
| Drug_type: | Approved Drug |
| Kegg_compound_id: | C06867 |
| Drugbank_id: | APRD00164 |
| Melting_point: | 106oC |
| H2o_solubility: | Freely soluble |
| Logp: | 0.546 |
| Cas_registry_number: | 62571-86-2 |
| Drug_category: | Antihypertensive Agents; Angiotensin-converting Enzyme Inhibitors; ATC:C09AA01 |
| Indication: | For the treatment of hypertension. It may be used alone or in combination with thiazide diuretics. |
| Pharmacology: | Captopril, an angiotensin-converting enzyme (ACE) inhibitor, is used to treat hypertension, congestive heart failure, and renal syndromes such as diabetic nephropathy and scleroderma. |
| Mechanism_of_action: | Captopril competes with angiotensin I for binding at the angiotensin-converting enzyme, blocking the conversion of angiotensin I to angiotensin II. As angiotensin II is a vasoconstrictor and a negative feedback mediator for renin activity, lower angiotensin II levels results in a decrease in blood pressure, an increase in renin activity, and stimulation of baroreceptor reflex mechanisms. Kininase II, an enzyme which degrades the vasodilator bradykinin, is identical to ACE and may also be inhibited. |
| Organisms_affected: | Humans and other mammals |
| Found: 24 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [24] |
| Species: | 4932 |
| Condition: | BY4741 |
| Replicates: | 8 |
| Raw OD Value: r im | 0.8015±0.0961677 |
| Normalized OD Score: sc h | 0.9960±0.020534 |
| Z-Score: | -0.1716±0.60115 |
| p-Value: | 0.677162 |
| Z-Factor: | -15.8456 |
| Fitness Defect: | 0.3898 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 11 | 1 2 Next >> |
| 2550 | 1-(2-methyl-3-sulfanyl-propanoyl)pyrrolidine-2-carboxylic acid |
| 44093 | (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid |
| 99978 | (2S)-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid |
| 327260 | 1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid |
| 446549 | (2R)-1-[(2R)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid |
| 447055 | (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid |
| internal high similarity DBLink | Rows returned: 1 |
| SPE01500682 | 1.0000 |
| active | Cluster 1058 | Additional Members: 7 | Rows returned: 0 |
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