| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA170555
Max Phase: Preclinical
Molecular Formula: C17H23NO3S
Molecular Weight: 321.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1CCC[C@H](C(=O)O)C1)C(CS)Cc1ccccc1
Standard InChI: InChI=1S/C17H23NO3S/c19-16(14(11-22)9-12-5-2-1-3-6-12)18-15-8-4-7-13(10-15)17(20)21/h1-3,5-6,13-15,22H,4,7-11H2,(H,18,19)(H,20,21)/t13-,14?,15+/m0/s1
Standard InChI Key: VSWXQPZVYYPRIX-ZHDDOTHNSA-N
Associated Targets(non-human)
Neprilysin 537 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: 321.44 | Molecular Weight (Monoisotopic): 321.1399 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| 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: 4.40 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -0.18 |
References
| 1. James K, Palmer MJ. (1993) Gem-cycloalkyl substituted thiol inhibitors of neutral endopeptidase 24.11. Synthesis via nucleophilic opening of 2,2-spiro--lactones, 3 (5): [10.1016/S0960-894X(00)80674-5] |
Source
Source(1):