| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647572
Max Phase: Preclinical
Molecular Formula: C21H17FN4O2S
Molecular Weight: 408.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3CC3)ccc2F)cc1
Standard InChI: InChI=1S/C21H17FN4O2S/c1-29(27,28)16-7-2-13(3-8-16)17-10-14(4-9-19(17)22)18-11-24-25-21-20(18)23-12-26(21)15-5-6-15/h2-4,7-12,15H,5-6H2,1H3
Standard InChI Key: VUVNBGXOCSAVDV-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: 408.46 | Molecular Weight (Monoisotopic): 408.1056 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.51 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.23 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):