| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647578
Max Phase: Preclinical
Molecular Formula: C24H25FN4O3S
Molecular Weight: 468.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(S(=O)(=O)C(C)C)ccc1-c1cc(-c2cnnc3c2ncn3C(C)C)ccc1F
Standard InChI: InChI=1S/C24H25FN4O3S/c1-14(2)29-13-26-23-20(12-27-28-24(23)29)16-6-9-21(25)19(10-16)18-8-7-17(11-22(18)32-5)33(30,31)15(3)4/h6-15H,1-5H3
Standard InChI Key: ZACRDHYLVQJELO-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: 468.55 | Molecular Weight (Monoisotopic): 468.1631 | AlogP: 5.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.52 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -1.29 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):