| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2448091
Max Phase: Preclinical
Molecular Formula: C33H40Cl2N4O9S
Molecular Weight: 703.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(Cc1ccccc1)[C@H](CCCCNc1cc(Cl)c(C(=O)O)cc1S(N)(=O)=O)C(=O)O.Cl
Standard InChI: InChI=1S/C33H39ClN4O9S.ClH/c1-21(37-26(32(42)43)16-15-22-10-4-2-5-11-22)30(39)38(20-23-12-6-3-7-13-23)28(33(44)45)14-8-9-17-36-27-19-25(34)24(31(40)41)18-29(27)48(35,46)47;/h2-7,10-13,18-19,21,26,28,36-37H,8-9,14-17,20H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H2,35,46,47);1H/t21-,26-,28+;/m0./s1
Standard InChI Key: OUOVFYYRLOLDCD-YRXFTSSVSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 1080 Activities
Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 703.21 | Molecular Weight (Monoisotopic): 702.2126 | AlogP: 3.81 | #Rotatable Bonds: 19 |
| Polar Surface Area: 216.43 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.71 | CX Basic pKa: 9.20 | CX LogP: 1.47 | CX LogD: -4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.10 | Np Likeness Score: -0.73 |
References
| 1. Barton JN, Piwinski JJ, Skiles JW, Regan JR, Menard PR, Desai R, Golec FS, Reilly LW, Goetzen T, Ueng SN.. (1990) Angiotensin-converting enzyme inhibitors. 9. Novel [[N-(1-carboxy-3-phenylpropyl)amino]acyl]glycine derivatives with diuretic activity., 33 (6): [PMID:2342054] [10.1021/jm00168a012] |
Source
Source(1):