| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686278
Max Phase: Preclinical
Molecular Formula: C17H12F4N4O3
Molecular Weight: 396.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(C(OCc2conc2-c2ccc(F)cn2)C(F)(F)F)nc1
Standard InChI: InChI=1S/C17H12F4N4O3/c18-11-2-4-12(24-6-11)14-10(8-28-25-14)7-27-15(17(19,20)21)13-3-1-9(5-23-13)16(22)26/h1-6,8,15H,7H2,(H2,22,26)
Standard InChI Key: GSNVRZDAVSOMIL-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: 396.30 | Molecular Weight (Monoisotopic): 396.0846 | AlogP: 3.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 2.94 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -1.10 |
References
| 1. (2014) Isoxazolo-pyridine derivatives, |
Source
Source(1):