| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647560
Max Phase: Preclinical
Molecular Formula: C22H19FN4O2S
Molecular Weight: 422.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3ccc(F)c(-c4ccc5c(c4)CC(C)S5(=O)=O)c3)cnnc21
Standard InChI: InChI=1S/C22H19FN4O2S/c1-3-27-12-24-21-18(11-25-26-22(21)27)15-4-6-19(23)17(10-15)14-5-7-20-16(9-14)8-13(2)30(20,28)29/h4-7,9-13H,3,8H2,1-2H3
Standard InChI Key: HLGHDHJLYIPBMU-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: 422.49 | Molecular Weight (Monoisotopic): 422.1213 | AlogP: 4.04 | #Rotatable Bonds: 3 |
| 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: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.11 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):