| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2448090
Max Phase: Preclinical
Molecular Formula: C37H48Cl2N4O9S
Molecular Weight: 759.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(S(N)(=O)=O)c(NCCCC[C@H](C(=O)O)N(Cc2ccccc2)C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)cc1Cl.Cl
Standard InChI: InChI=1S/C37H47ClN4O9S.ClH/c1-4-50-36(46)28-22-33(52(39,48)49)31(23-29(28)38)40-21-13-12-18-32(35(44)45)42(24-27-16-10-7-11-17-27)34(43)25(3)41-30(37(47)51-5-2)20-19-26-14-8-6-9-15-26;/h6-11,14-17,22-23,25,30,32,40-41H,4-5,12-13,18-21,24H2,1-3H3,(H,44,45)(H2,39,48,49);1H/t25-,30-,32+;/m0./s1
Standard InChI Key: YJMQXMABEIUURC-LQCAPSNESA-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: 759.32 | Molecular Weight (Monoisotopic): 758.2752 | AlogP: 4.77 | #Rotatable Bonds: 21 |
| Polar Surface Area: 194.43 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.40 | CX Basic pKa: 5.19 | CX LogP: 3.60 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.09 | Np Likeness Score: -0.78 |
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):