| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182397
Max Phase: Preclinical
Molecular Formula: C19H15Cl2F3N2O2
Molecular Weight: 431.24
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CN1
Standard InChI: InChI=1S/C19H15Cl2F3N2O2/c20-13-4-1-10(2-5-13)17(26-18(28)12-8-16(27)25-9-12)11-3-6-15(21)14(7-11)19(22,23)24/h1-7,12,17H,8-9H2,(H,25,27)(H,26,28)/t12-,17?/m0/s1
Standard InChI Key: XJXRTLFZLXTGAR-WHUIICBVSA-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: 431.24 | Molecular Weight (Monoisotopic): 430.0463 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.23 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.26 |
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):