| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681632
Max Phase: Preclinical
Molecular Formula: C20H19ClN4O4
Molecular Weight: 414.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCNC(=O)c1ccc(OCc2conc2-c2ccc(Cl)cc2)nc1
Standard InChI: InChI=1S/C20H19ClN4O4/c1-13(26)22-8-9-23-20(27)15-4-7-18(24-10-15)28-11-16-12-29-25-19(16)14-2-5-17(21)6-3-14/h2-7,10,12H,8-9,11H2,1H3,(H,22,26)(H,23,27)
Standard InChI Key: BEMBLBKVLJVNBD-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: 414.85 | Molecular Weight (Monoisotopic): 414.1095 | AlogP: 2.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 2.29 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.51 |
References
| 1. (2014) Isoxazolo-pyridine derivatives, |
Source
Source(1):