| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647575
Max Phase: Preclinical
Molecular Formula: C22H19FN4O3S
Molecular Weight: 438.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CC2)ccc1F
Standard InChI: InChI=1S/C22H19FN4O3S/c1-30-20-10-15(31(2,28)29)6-7-16(20)17-9-13(3-8-19(17)23)18-11-25-26-22-21(18)24-12-27(22)14-4-5-14/h3,6-12,14H,4-5H2,1-2H3
Standard InChI Key: HOAUSCIFFXMGAW-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 |
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Properties
| Molecular Weight: 438.48 | Molecular Weight (Monoisotopic): 438.1162 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.51 | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.19 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):