| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA274554
Max Phase: Preclinical
Molecular Formula: C31H32FNO6S
Molecular Weight: 565.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc(C[C@H](NC(=O)C(CSC(C)=O)C(C)c2ccc(F)cc2)C(=O)OCc2ccccc2)cc1
Standard InChI: InChI=1S/C31H32FNO6S/c1-20(25-11-13-26(32)14-12-25)28(19-40-22(3)35)30(36)33-29(31(37)38-18-24-7-5-4-6-8-24)17-23-9-15-27(16-10-23)39-21(2)34/h4-16,20,28-29H,17-19H2,1-3H3,(H,33,36)/t20?,28?,29-/m0/s1
Standard InChI Key: HWDGXWKQZXEKLM-QVLNYQTGSA-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: 565.66 | Molecular Weight (Monoisotopic): 565.1934 | AlogP: 5.22 | #Rotatable Bonds: 12 |
| Polar Surface Area: 98.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.07 | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.23 |
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):