| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA274675
Max Phase: Preclinical
Molecular Formula: C32H35NO7S
Molecular Weight: 577.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C)C(CSC(C)=O)C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)OCc2ccccc2)cc1
Standard InChI: InChI=1S/C32H35NO7S/c1-21(26-12-16-27(38-4)17-13-26)29(20-41-23(3)35)31(36)33-30(32(37)39-19-25-8-6-5-7-9-25)18-24-10-14-28(15-11-24)40-22(2)34/h5-17,21,29-30H,18-20H2,1-4H3,(H,33,36)/t21?,29?,30-/m0/s1
Standard InChI Key: JMAXBMABOBMOTO-QDYZPUJQSA-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: 577.70 | Molecular Weight (Monoisotopic): 577.2134 | AlogP: 5.09 | #Rotatable Bonds: 13 |
| Polar Surface Area: 108.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.12 | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -0.02 |
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):