| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647558
Max Phase: Preclinical
Molecular Formula: C22H22N4O4S
Molecular Weight: 438.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3ccc(O)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
Standard InChI: InChI=1S/C22H22N4O4S/c1-4-26-13-23-21-18(12-24-25-22(21)26)14-6-9-19(27)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13,27H,4-5H2,1-3H3
Standard InChI Key: UOVHUSUBZVIFIM-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: 438.51 | Molecular Weight (Monoisotopic): 438.1362 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.93 | CX Basic pKa: 2.56 | CX LogP: 2.19 | CX LogD: 2.18 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.92 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):