| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647580
Max Phase: Preclinical
Molecular Formula: C22H20ClFN4O2S
Molecular Weight: 458.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)c(Cl)c1
Standard InChI: InChI=1S/C22H20ClFN4O2S/c1-4-31(29,30)15-6-7-16(19(23)10-15)17-9-14(5-8-20(17)24)18-11-26-27-22-21(18)25-12-28(22)13(2)3/h5-13H,4H2,1-3H3
Standard InChI Key: AUSBOPQXKDERQI-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: 458.95 | Molecular Weight (Monoisotopic): 458.0980 | AlogP: 5.33 | #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: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.74 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):