| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2177163
Max Phase: Preclinical
Molecular Formula: C21H22N6O3S
Molecular Weight: 438.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C(=O)Nc1cccnc1
Standard InChI: InChI=1S/C21H22N6O3S/c22-20-19(21(28)25-16-5-4-10-23-13-16)26-18(14-24-20)15-6-8-17(9-7-15)31(29,30)27-11-2-1-3-12-27/h4-10,13-14H,1-3,11-12H2,(H2,22,24)(H,25,28)
Standard InChI Key: IEEBCOQGVKHYNM-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin E 1410 Activities
Glycogen synthase kinase-3 beta 11785 Activities
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Associated Targets(non-human)
Glycogen synthase kinase-3 beta 81 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: 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: 438.51 | Molecular Weight (Monoisotopic): 438.1474 | AlogP: 2.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.36 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -1.84 |
References
| 1. Berg S, Bergh M, Hellberg S, Högdin K, Lo-Alfredsson Y, Söderman P, von Berg S, Weigelt T, Ormö M, Xue Y, Tucker J, Neelissen J, Jerning E, Nilsson Y, Bhat R.. (2012) Discovery of novel potent and highly selective glycogen synthase kinase-3β (GSK3β) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines., 55 (21): [PMID:22489897] [10.1021/jm201724m] |
Source
Source(1):