| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183619
Max Phase: Preclinical
Molecular Formula: C19H16ClF3N2O3
Molecular Weight: 412.80
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)CN1
Standard InChI: InChI=1S/C19H16ClF3N2O3/c20-14-5-1-11(2-6-14)17(25-18(27)13-9-16(26)24-10-13)12-3-7-15(8-4-12)28-19(21,22)23/h1-8,13,17H,9-10H2,(H,24,26)(H,25,27)/t13-,17?/m0/s1
Standard InChI Key: WUBBFNQDAVWSFT-CWQZNGJJSA-N
Associated Targets(Human)
Sodium channel protein type VIII alpha subunit 249 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 412.80 | Molecular Weight (Monoisotopic): 412.0802 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -1.06 |
References
| 1. Sabnis RW.. (2022) 5-Oxopyrrolidine-3-carboxamides as Nav1.8 Inhibitors for Treating Pain Disorders, Cough Disorders, and Acute and Chronic Itch Disorders., 13 (5.0): [PMID:35586433] [10.1021/acsmedchemlett.2c00144] |
Source
Source(1):