| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647556
Max Phase: Preclinical
Molecular Formula: C23H24N4O4S
Molecular Weight: 452.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3ccc(CO)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
Standard InChI: InChI=1S/C23H24N4O4S/c1-4-27-14-24-22-20(12-25-26-23(22)27)15-6-7-16(13-28)19(10-15)18-9-8-17(11-21(18)31-3)32(29,30)5-2/h6-12,14,28H,4-5,13H2,1-3H3
Standard InChI Key: YZCAYPGFZGVXGK-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: 452.54 | Molecular Weight (Monoisotopic): 452.1518 | AlogP: 3.47 | #Rotatable Bonds: 7 |
| 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: | CX Basic pKa: 2.52 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -0.93 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):