| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647582
Max Phase: Preclinical
Molecular Formula: C23H20FN5O2S
Molecular Weight: 449.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)c(C#N)c1
Standard InChI: InChI=1S/C23H20FN5O2S/c1-4-32(30,31)17-6-7-18(16(9-17)11-25)19-10-15(5-8-21(19)24)20-12-27-28-23-22(20)26-13-29(23)14(2)3/h5-10,12-14H,4H2,1-3H3
Standard InChI Key: IPMZGTIZOICFFI-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: 449.51 | Molecular Weight (Monoisotopic): 449.1322 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.52 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.71 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):