| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647569
Max Phase: Preclinical
Molecular Formula: C20H18N4O2S
Molecular Weight: 378.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3cccc(-c4ccc(S(C)(=O)=O)cc4)c3)cnnc21
Standard InChI: InChI=1S/C20H18N4O2S/c1-3-24-13-21-19-18(12-22-23-20(19)24)16-6-4-5-15(11-16)14-7-9-17(10-8-14)27(2,25)26/h4-13H,3H2,1-2H3
Standard InChI Key: HVJVHGGBIPNSHY-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: 378.46 | Molecular Weight (Monoisotopic): 378.1150 | AlogP: 3.58 | #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: 2.52 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.34 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):