| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA262267
Max Phase: Preclinical
Molecular Formula: C23H24N2O4S
Molecular Weight: 424.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(O)ccc21
Standard InChI: InChI=1S/C23H24N2O4S/c26-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)25-21(23(28)29)10-14-11-24-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,24,26,30H,5,7,10,12H2,(H,25,27)(H,28,29)
Standard InChI Key: ZQUSUQSQDVHXNQ-UHFFFAOYSA-N
Associated Targets(Human)
Endothelin-converting enzyme 1 674 Activities
Associated Targets(non-human)
Neprilysin 341 Activities
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Angiotensin-converting enzyme 1080 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 424.52 | Molecular Weight (Monoisotopic): 424.1457 | AlogP: 3.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.42 | Molecular Species: ACID | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.02 | CX Basic pKa: | CX LogP: 3.82 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: 0.57 |
References
| 1. Inguimbert N, Poras H, Teffo F, Beslot F, Selkti M, Tomas A, Scalbert E, Bennejean C, Renard P, Fournié-Zaluski MC, Roques BP.. (2002) N-[2-(Indan-1-yl)-3-mercapto-propionyl] amino acids as highly potent inhibitors of the three vasopeptidases (NEP, ACE, ECE): In vitro and In vivo activities., 12 (15): [PMID:12113828] [10.1016/s0960-894x(02)00248-2] |
Source
Source(1):