| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647567
Max Phase: Preclinical
Molecular Formula: C22H19F3N4O2S
Molecular Weight: 460.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4C(F)F)c3)cnnc21
Standard InChI: InChI=1S/C22H19F3N4O2S/c1-3-29-12-26-20-18(11-27-28-22(20)29)13-5-8-19(23)16(9-13)15-7-6-14(32(30,31)4-2)10-17(15)21(24)25/h5-12,21H,3-4H2,1-2H3
Standard InChI Key: WXHRUWFOJGRMBN-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: 460.48 | Molecular Weight (Monoisotopic): 460.1181 | AlogP: 5.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.54 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.63 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):