| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA11906
Max Phase: Preclinical
Molecular Formula: C23H25F2NO4S
Molecular Weight: 449.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccc(F)c(F)c1
Standard InChI: InChI=1S/C23H25F2NO4S/c1-14(18-9-10-20(24)21(25)11-18)19(13-31-16(3)27)22(28)26-15(2)23(29)30-12-17-7-5-4-6-8-17/h4-11,14-15,19H,12-13H2,1-3H3,(H,26,28)/t14?,15-,19?/m0/s1
Standard InChI Key: IROUSIVZCFBXKC-HVEKOLDVSA-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: 449.52 | Molecular Weight (Monoisotopic): 449.1472 | AlogP: 4.21 | #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: 11.94 | CX Basic pKa: | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.60 |
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):