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ID: ALA2334795
Max Phase: Preclinical
Molecular Formula: C23H20N2O3S
Molecular Weight: 404.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C23H20N2O3S/c26-23-15-19(14-17-8-2-1-3-9-17)29-22-13-7-6-12-21(22)24(23)16-18-10-4-5-11-20(18)25(27)28/h1-13,19H,14-16H2
Standard InChI Key: JWGACCWJXAJASM-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage-stimulating protein receptor 2327 Activities
Tyrosine-protein kinase ABL 18331 Activities
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Ephrin type-A receptor 2 3499 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Protein kinase C alpha 5923 Activities
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Casein kinase II 1406 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 404.49 | Molecular Weight (Monoisotopic): 404.1195 | AlogP: 5.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.01 |
References
| 1. Zhang P, Hu HR, Bian SH, Huang ZH, Chu Y, Ye DY.. (2013) Design, synthesis and biological evaluation of benzothiazepinones (BTZs) as novel non-ATP competitive inhibitors of glycogen synthase kinase-3β (GSK-3β)., 61 [PMID:23047001] [10.1016/j.ejmech.2012.09.021] |
Source
Source(1):