| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574217
Max Phase: Preclinical
Molecular Formula: C16H16N4O
Molecular Weight: 280.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCc2n[nH]c(Nc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C16H16N4O/c1-12-7-9-14(10-8-12)21-11-15-18-16(20-19-15)17-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,17,18,19,20)
Standard InChI Key: RKKNHHVHQSXHEA-UHFFFAOYSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 alpha 3764 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 280.33 | Molecular Weight (Monoisotopic): 280.1324 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 2.70 | CX LogP: 4.12 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.62 |
References
| 1. Wang Y, Dou X, Jiang L, Jin H, Zhang L, Zhang L, Liu Z.. (2019) Discovery of novel glycogen synthase kinase-3α inhibitors: Structure-based virtual screening, preliminary SAR and biological evaluation for treatment of acute myeloid leukemia., 171 [PMID:30925338] [10.1016/j.ejmech.2019.03.039] |
Source
Source(1):