| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647577
Max Phase: Preclinical
Molecular Formula: C23H22F2N4O2S
Molecular Weight: 456.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4F)c3)cnnc21
Standard InChI: InChI=1S/C23H22F2N4O2S/c1-13(2)29-12-26-22-19(11-27-28-23(22)29)15-5-8-20(24)18(9-15)17-7-6-16(10-21(17)25)32(30,31)14(3)4/h5-14H,1-4H3
Standard InChI Key: VEIVGFQGXNUAFW-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-2 subunit 271 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: 456.52 | Molecular Weight (Monoisotopic): 456.1432 | AlogP: 5.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.52 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.45 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):