| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA273853
Max Phase: Preclinical
Molecular Formula: C21H25NO5S
Molecular Weight: 403.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1
Standard InChI: InChI=1S/C21H25NO5S/c1-13(15-5-9-17(27-2)10-6-15)18(12-28)20(24)22-19(21(25)26)11-14-3-7-16(23)8-4-14/h3-10,13,18-19,23,28H,11-12H2,1-2H3,(H,22,24)(H,25,26)
Standard InChI Key: YYFKNFYWBTWCBB-UHFFFAOYSA-N
Associated Targets(non-human)
Neprilysin 36 Activities
Angiotensin-converting enzyme 91 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 403.50 | Molecular Weight (Monoisotopic): 403.1453 | AlogP: 2.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: 0.18 |
References
| 1. Fournié-Zaluski MC, Coric P, Turcaud S, Rousselet N, Gonzalez W, Barbe B, Pham I, Jullian N, Michel JB, Roques BP.. (1994) New dual inhibitors of neutral endopeptidase and angiotensin-converting enzyme: rational design, bioavailability, and pharmacological responses in experimental hypertension., 37 (8): [PMID:8164250] [10.1021/jm00034a005] |
Source
Source(1):