| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786514
Max Phase: Preclinical
Molecular Formula: C13H16F3NO2S
Molecular Weight: 307.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H](N[C@H](CS)Cc1ccccc1)C(F)(F)F
Standard InChI: InChI=1S/C13H16F3NO2S/c14-13(15,16)11(7-12(18)19)17-10(8-20)6-9-4-2-1-3-5-9/h1-5,10-11,17,20H,6-8H2,(H,18,19)/t10-,11+/m0/s1
Standard InChI Key: QDZWCJFHWWQZEO-WDEREUQCSA-N
Associated Targets(Human)
Neprilysin 838 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 307.34 | Molecular Weight (Monoisotopic): 307.0854 | AlogP: 2.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 5.19 | CX LogP: 1.94 | CX LogD: 0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.17 |
References
| 1. Kumari S,Carmona AV,Tiwari AK,Trippier PC. (2020) Amide Bond Bioisosteres: Strategies, Synthesis, and Successes., 63 (21.0): [PMID:32686940] [10.1021/acs.jmedchem.0c00530] |
Source
Source(1):