| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574630
Max Phase: Preclinical
Molecular Formula: C23H17ClN4O
Molecular Weight: 400.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1cccc(Cl)c1)c1cc(-c2ccc3c4c(cccc24)CC3)[nH]n1
Standard InChI: InChI=1S/C23H17ClN4O/c24-17-5-1-3-14(11-17)13-25-28-23(29)21-12-20(26-27-21)18-10-9-16-8-7-15-4-2-6-19(18)22(15)16/h1-6,9-13H,7-8H2,(H,26,27)(H,28,29)/b25-13+
Standard InChI Key: ZDGTZVPQVRTPAG-DHRITJCHSA-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: 400.87 | Molecular Weight (Monoisotopic): 400.1091 | AlogP: 4.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: 1.84 | CX LogP: 5.38 | CX LogD: 5.37 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.65 |
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):