| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686274
Max Phase: Preclinical
Molecular Formula: C17H13F3N4O3
Molecular Weight: 378.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC(F)(F)F)c1ccc(OCc2conc2-c2ccccn2)nc1
Standard InChI: InChI=1S/C17H13F3N4O3/c18-17(19,20)10-23-16(25)11-4-5-14(22-7-11)26-8-12-9-27-24-15(12)13-3-1-2-6-21-13/h1-7,9H,8,10H2,(H,23,25)
Standard InChI Key: UZKYXZSNVTZQFC-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-5 subunit 699 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: 378.31 | Molecular Weight (Monoisotopic): 378.0940 | AlogP: 3.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 2.29 | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.92 |
References
| 1. (2014) Isoxazolo-pyridine derivatives, |
Source
Source(1):