| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA305089
Max Phase: Preclinical
Molecular Formula: C24H26N2O4S
Molecular Weight: 438.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)
Standard InChI Key: YJSMEONIEBYZRH-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: 438.55 | Molecular Weight (Monoisotopic): 438.1613 | AlogP: 3.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.42 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.01 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: 0.30 |
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):