| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3969972
Max Phase: Preclinical
Molecular Formula: C22H13F3N4O5
Molecular Weight: 470.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(NC(=O)c2nc3ccccc3nc2Oc2ccc(OC(F)(F)F)cc2)ccn1
Standard InChI: InChI=1S/C22H13F3N4O5/c23-22(24,25)34-14-7-5-13(6-8-14)33-20-18(28-15-3-1-2-4-16(15)29-20)19(30)27-12-9-10-26-17(11-12)21(31)32/h1-11H,(H,31,32)(H,26,27,30)
Standard InChI Key: DCHDLGZFPXNKKS-UHFFFAOYSA-N
Associated Targets(non-human)
Sodium channel protein type X alpha subunit 425 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: 470.36 | Molecular Weight (Monoisotopic): 470.0838 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.53 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.92 | CX Basic pKa: 5.97 | CX LogP: 5.13 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.17 |
References
| 1. (2015) Substituted quinoxalines as sodium channel modulators, |
Source
Source(1):