| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647579
Max Phase: Preclinical
Molecular Formula: C22H21FN4O3S
Molecular Weight: 440.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C(C)C)ccc1F
Standard InChI: InChI=1S/C22H21FN4O3S/c1-13(2)27-12-24-21-18(11-25-26-22(21)27)14-5-8-19(23)17(9-14)16-7-6-15(31(4,28)29)10-20(16)30-3/h5-13H,1-4H3
Standard InChI Key: ATANXXIRELYOTO-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: 440.50 | Molecular Weight (Monoisotopic): 440.1318 | AlogP: 4.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.97 | 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: 2.52 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.30 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):