| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647564
Max Phase: Preclinical
Molecular Formula: C22H18FN5O2S
Molecular Weight: 435.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4C#N)c3)cnnc21
Standard InChI: InChI=1S/C22H18FN5O2S/c1-3-28-13-25-21-19(12-26-27-22(21)28)14-5-8-20(23)18(10-14)17-7-6-16(9-15(17)11-24)31(29,30)4-2/h5-10,12-13H,3-4H2,1-2H3
Standard InChI Key: HKVVATNYIHDBAE-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: 435.48 | Molecular Weight (Monoisotopic): 435.1165 | AlogP: 3.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.53 | 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: 2.54 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.80 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):