| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647553
Max Phase: Preclinical
Molecular Formula: C25H25FN4O3S
Molecular Weight: 480.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3CCCC3)ccc2F)c(OC)c1
Standard InChI: InChI=1S/C25H25FN4O3S/c1-3-34(31,32)18-9-10-19(23(13-18)33-2)20-12-16(8-11-22(20)26)21-14-28-29-25-24(21)27-15-30(25)17-6-4-5-7-17/h8-15,17H,3-7H2,1-2H3
Standard InChI Key: BONFFLGZNBCWQG-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: 480.57 | Molecular Weight (Monoisotopic): 480.1631 | AlogP: 5.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.51 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.23 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):