| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647581
Max Phase: Preclinical
Molecular Formula: C23H23FN4O3S
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)c(OC)c1
Standard InChI: InChI=1S/C23H23FN4O3S/c1-5-32(29,30)16-7-8-17(21(11-16)31-4)18-10-15(6-9-20(18)24)19-12-26-27-23-22(19)25-13-28(23)14(2)3/h6-14H,5H2,1-4H3
Standard InChI Key: IIEQMDVLVGLCGV-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: 454.53 | Molecular Weight (Monoisotopic): 454.1475 | AlogP: 4.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.97 | 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: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.40 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):