| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA19846
Max Phase: Preclinical
Molecular Formula: C12H15NO3S
Molecular Weight: 253.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C12H15NO3S/c1-8(12(15)16)13-11(14)10(17)7-9-5-3-2-4-6-9/h2-6,8,10,17H,7H2,1H3,(H,13,14)(H,15,16)/t8-,10-/m0/s1
Standard InChI Key: LSHQZTYZIYKYSF-WPRPVWTQSA-N
Associated Targets(non-human)
Neprilysin 341 Activities
Angiotensin-converting enzyme 1080 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 253.32 | Molecular Weight (Monoisotopic): 253.0773 | AlogP: 1.12 | #Rotatable Bonds: 5 |
| 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: 3.96 | CX Basic pKa: | CX LogP: 1.69 | CX LogD: -1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.20 |
References
| 1. Coric P, Turcaud S, Meudal H, Roques BP, Fournie-Zaluski MC.. (1996) Optimal recognition of neutral endopeptidase and angiotensin-converting enzyme active sites by mercaptoacyldipeptides as a means to design potent dual inhibitors., 39 (6): [PMID:8632427] [10.1021/jm950590p] |
Source
Source(1):