| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647571
Max Phase: Preclinical
Molecular Formula: C21H18FN5O2S
Molecular Weight: 423.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3CC3)ccc2F)cc1
Standard InChI: InChI=1S/C21H18FN5O2S/c1-23-30(28,29)16-7-2-13(3-8-16)17-10-14(4-9-19(17)22)18-11-25-26-21-20(18)24-12-27(21)15-5-6-15/h2-4,7-12,15,23H,5-6H2,1H3
Standard InChI Key: UGSGONUQALTCTR-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 |
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Properties
| Molecular Weight: 423.47 | Molecular Weight (Monoisotopic): 423.1165 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.09 | CX Basic pKa: 2.51 | CX LogP: 2.39 | CX LogD: 2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.36 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):