| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572532
Max Phase: Preclinical
Molecular Formula: C15H10N2O4S
Molecular Weight: 314.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S1
Standard InChI: InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7+
Standard InChI Key: VGCYMHSDDYOPIT-KPKJPENVSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 alpha 3764 Activities
Glycogen synthase kinase-3 beta 11785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 314.32 | Molecular Weight (Monoisotopic): 314.0361 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.39 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 1.47 | CX LogP: 2.15 | CX LogD: -1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.19 |
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):