| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA11273
Max Phase: Preclinical
Molecular Formula: C22H25NO4S
Molecular Weight: 399.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)SCC(C(=O)NCC(=O)OCc1ccccc1)C(C)c1ccccc1
Standard InChI: InChI=1S/C22H25NO4S/c1-16(19-11-7-4-8-12-19)20(15-28-17(2)24)22(26)23-13-21(25)27-14-18-9-5-3-6-10-18/h3-12,16,20H,13-15H2,1-2H3,(H,23,26)
Standard InChI Key: JKNKIERNRHMTPX-UHFFFAOYSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 91 Activities
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: 399.51 | Molecular Weight (Monoisotopic): 399.1504 | AlogP: 3.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.64 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -0.27 |
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):