| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647576
Max Phase: Preclinical
Molecular Formula: C23H18FN5O2S
Molecular Weight: 447.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3CC3)ccc2F)c(C#N)c1
Standard InChI: InChI=1S/C23H18FN5O2S/c1-2-32(30,31)17-6-7-18(15(9-17)11-25)19-10-14(3-8-21(19)24)20-12-27-28-23-22(20)26-13-29(23)16-4-5-16/h3,6-10,12-13,16H,2,4-5H2,1H3
Standard InChI Key: HXRKYFIRLIPADY-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: 447.50 | Molecular Weight (Monoisotopic): 447.1165 | AlogP: 4.30 | #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: 2.51 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.61 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):