| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686272
Max Phase: Preclinical
Molecular Formula: C18H16N4O3
Molecular Weight: 336.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)c1ccc(OCc2conc2-c2ccccn2)nc1
Standard InChI: InChI=1S/C18H16N4O3/c23-18(21-14-5-6-14)12-4-7-16(20-9-12)24-10-13-11-25-22-17(13)15-3-1-2-8-19-15/h1-4,7-9,11,14H,5-6,10H2,(H,21,23)
Standard InChI Key: QCMGTWAXBGKYPQ-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: 336.35 | Molecular Weight (Monoisotopic): 336.1222 | AlogP: 2.60 | #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: | CX Basic pKa: 2.30 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.71 |
References
| 1. (2014) Isoxazolo-pyridine derivatives, |
Source
Source(1):