| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686277
Max Phase: Preclinical
Molecular Formula: C19H19FN4O4
Molecular Weight: 386.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(c1ccc(C(N)=O)cn1)C(O)OCc1conc1-c1ccc(F)cn1
Standard InChI: InChI=1S/C19H19FN4O4/c1-19(2,15-6-3-11(7-23-15)17(21)25)18(26)27-9-12-10-28-24-16(12)14-5-4-13(20)8-22-14/h3-8,10,18,26H,9H2,1-2H3,(H2,21,25)
Standard InChI Key: ADFOVFQKGCCYAY-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: 386.38 | Molecular Weight (Monoisotopic): 386.1390 | AlogP: 2.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 3.10 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -0.86 |
References
| 1. (2014) Isoxazolo-pyridine derivatives, |
Source
Source(1):