| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647563
Max Phase: Preclinical
Molecular Formula: C22H20F2N4O2S
Molecular Weight: 442.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4F)c3)cnnc21
Standard InChI: InChI=1S/C22H20F2N4O2S/c1-4-28-12-25-21-18(11-26-27-22(21)28)14-5-8-19(23)17(9-14)16-7-6-15(10-20(16)24)31(29,30)13(2)3/h5-13H,4H2,1-3H3
Standard InChI Key: BEYKYYPVHZJYIG-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: 442.49 | Molecular Weight (Monoisotopic): 442.1275 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| 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: 2.54 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.53 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):