| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753280
Max Phase: Preclinical
Molecular Formula: C23H15F8N3O5
Molecular Weight: 565.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(Oc2cc(C(F)(F)F)c(C)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
Standard InChI: InChI=1S/C23H15F8N3O5/c1-9-11(22(26,27)28)8-15(38-14-4-3-13(39-23(29,30)31)18(25)19(14)37-2)16(17(9)24)21(36)34-10-5-6-33-12(7-10)20(32)35/h3-8H,1-2H3,(H2,32,35)(H,33,34,36)
Standard InChI Key: WPCRGRQWGLNVSK-UHFFFAOYSA-N
Associated Targets(Human)
Sodium channel protein type X alpha subunit 396 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: 565.37 | Molecular Weight (Monoisotopic): 565.0884 | AlogP: 5.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.64 | CX Basic pKa: 2.74 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.35 | Np Likeness Score: -0.74 |
References
| 1. Blass BE.. (2020) Carboxamides as Modulators of Sodium Channels., 11 (12.0): [PMID:33335654] [10.1021/acsmedchemlett.0c00590] |
Source
Source(1):