| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681634
Max Phase: Preclinical
Molecular Formula: C20H20N4O4
Molecular Weight: 380.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCOCC1)c1ccc(OCc2conc2-c2ccccn2)nc1
Standard InChI: InChI=1S/C20H20N4O4/c25-20(23-16-6-9-26-10-7-16)14-4-5-18(22-11-14)27-12-15-13-28-24-19(15)17-3-1-2-8-21-17/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,23,25)
Standard InChI Key: PHMFFBVIQSRMJR-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: 380.40 | Molecular Weight (Monoisotopic): 380.1485 | AlogP: 2.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.30 | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.47 |
References
| 1. (2014) Isoxazolo-pyridine derivatives, |
Source
Source(1):