| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4566633
Max Phase: Preclinical
Molecular Formula: C14H9N3O4S
Molecular Weight: 315.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)N/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
Standard InChI: InChI=1S/C14H9N3O4S/c18-13-11(15-14(22)16-13)7-10-5-6-12(21-10)8-1-3-9(4-2-8)17(19)20/h1-7H,(H2,15,16,18,22)/b11-7+
Standard InChI Key: DTECYEKXRKVIQZ-YRNVUSSQSA-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 |
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Properties
| Molecular Weight: 315.31 | Molecular Weight (Monoisotopic): 315.0314 | AlogP: 2.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.39 | Np Likeness Score: -1.33 |
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):