| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647570
Max Phase: Preclinical
Molecular Formula: C21H18N4O2S
Molecular Weight: 390.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3cccc(-c4ccc5c(c4)CCS5(=O)=O)c3)cnnc21
Standard InChI: InChI=1S/C21H18N4O2S/c1-2-25-13-22-20-18(12-23-24-21(20)25)16-5-3-4-14(10-16)15-6-7-19-17(11-15)8-9-28(19,26)27/h3-7,10-13H,2,8-9H2,1H3
Standard InChI Key: XXVFFMJLOKOSQM-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: 390.47 | Molecular Weight (Monoisotopic): 390.1150 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.52 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.17 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):