| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686273
Max Phase: Preclinical
Molecular Formula: C19H18N4O3
Molecular Weight: 350.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CC1)c1ccc(OCc2conc2-c2ccccn2)nc1
Standard InChI: InChI=1S/C19H18N4O3/c24-19(22-9-13-4-5-13)14-6-7-17(21-10-14)25-11-15-12-26-23-18(15)16-3-1-2-8-20-16/h1-3,6-8,10,12-13H,4-5,9,11H2,(H,22,24)
Standard InChI Key: FZKLAHBCRAGPPC-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: 350.38 | Molecular Weight (Monoisotopic): 350.1379 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| 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: | CX Basic pKa: 2.30 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.59 |
References
| 1. (2014) Isoxazolo-pyridine derivatives, |
Source
Source(1):