| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568389
Max Phase: Preclinical
Molecular Formula: C20H26N4O4S
Molecular Weight: 418.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
Standard InChI: InChI=1S/C20H26N4O4S/c1-3-4-8-11-29-20-21-17-16(18(26)22-19(27)23(17)2)24(20)12-14(25)13-28-15-9-6-5-7-10-15/h5-7,9-10,14,25H,3-4,8,11-13H2,1-2H3,(H,22,26,27)
Standard InChI Key: PMEGARMSYGNTDY-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: 418.52 | Molecular Weight (Monoisotopic): 418.1675 | AlogP: 2.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 102.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.51 |
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):