| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA355221
Max Phase: Preclinical
Molecular Formula: C16H21NO3S
Molecular Weight: 307.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)NC(=O)C1(CS)CCCC1
Standard InChI: InChI=1S/C16H21NO3S/c18-14(19)13(10-12-6-2-1-3-7-12)17-15(20)16(11-21)8-4-5-9-16/h1-3,6-7,13,21H,4-5,8-11H2,(H,17,20)(H,18,19)/t13-/m0/s1
Standard InChI Key: YPOMPHXPLUEVBA-ZDUSSCGKSA-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: 307.42 | Molecular Weight (Monoisotopic): 307.1242 | AlogP: 2.29 | #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: 4.12 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: 0.08 |
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):