| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2110347
Max Phase: Preclinical
Molecular Formula: C17H25NO3S
Molecular Weight: 323.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C17H25NO3S/c1-11(2)9-15(22)14(10-13-7-5-4-6-8-13)16(19)18-12(3)17(20)21/h4-8,11-12,14-15,22H,9-10H2,1-3H3,(H,18,19)(H,20,21)/t12-,14+,15-/m0/s1
Standard InChI Key: YBIZKEFULFLDEE-CFVMTHIKSA-N
Associated Targets(Human)
Angiotensin-converting enzyme 1423 Activities
Associated Targets(non-human)
Neprilysin 341 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 323.46 | Molecular Weight (Monoisotopic): 323.1555 | AlogP: 2.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 0.58 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: 0.11 |
References
| 1. Gomez-Monterrey I, Turcaud S, Lucas E, Bruetschy L, Roques BP, Fournié-Zaluski MC.. (1993) Exploration of neutral endopeptidase active site by a series of new thiol-containing inhibitors., 36 (1): [PMID:8421293] [10.1021/jm00053a011] |
Source
Source(1):