| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA11226
Max Phase: Preclinical
Molecular Formula: C29H31NO5S
Molecular Weight: 505.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)SCC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)C(C)c1ccccc1
Standard InChI: InChI=1S/C29H31NO5S/c1-20(24-11-7-4-8-12-24)26(19-36-21(2)31)28(33)30-27(17-22-13-15-25(32)16-14-22)29(34)35-18-23-9-5-3-6-10-23/h3-16,20,26-27,32H,17-19H2,1-2H3,(H,30,33)/t20?,26?,27-/m0/s1
Standard InChI Key: KYMNRIGXGNKART-XINNPMCZSA-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: 505.64 | Molecular Weight (Monoisotopic): 505.1923 | AlogP: 4.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 92.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: 0.07 |
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):