| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA11111
Max Phase: Preclinical
Molecular Formula: C26H33NO4S
Molecular Weight: 455.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)C(CSC(C)=O)C(C)c1ccccc1)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C26H33NO4S/c1-4-5-16-24(26(30)31-17-21-12-8-6-9-13-21)27-25(29)23(18-32-20(3)28)19(2)22-14-10-7-11-15-22/h6-15,19,23-24H,4-5,16-18H2,1-3H3,(H,27,29)/t19?,23?,24-/m0/s1
Standard InChI Key: NWZXIUTVGSRUAJ-TVNWEXPRSA-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: 455.62 | Molecular Weight (Monoisotopic): 455.2130 | AlogP: 5.10 | #Rotatable Bonds: 12 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.56 | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.04 |
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):