| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647552
Max Phase: Preclinical
Molecular Formula: C23H22FN5O3S
Molecular Weight: 467.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(S(N)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CCCC2)ccc1F
Standard InChI: InChI=1S/C23H22FN5O3S/c1-32-21-11-16(33(25,30)31)7-8-17(21)18-10-14(6-9-20(18)24)19-12-27-28-23-22(19)26-13-29(23)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H2,25,30,31)
Standard InChI Key: JPGTZVPDCMRYND-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: 467.53 | Molecular Weight (Monoisotopic): 467.1427 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.00 | CX Basic pKa: 2.51 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -1.15 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):