| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4787873
Max Phase: Preclinical
Molecular Formula: C13H12N4O3S
Molecular Weight: 304.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1O
Standard InChI: InChI=1S/C13H12N4O3S/c14-10(18)9-12(20)17-13(21-9)7-3-4-15-8(5-7)16-11(19)6-1-2-6/h3-6,20H,1-2H2,(H2,14,18)(H,15,16,19)
Standard InChI Key: LRZIXWIYJRVTCK-UHFFFAOYSA-N
Associated Targets(Human)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
ACHE Tclin Acetylcholinesterase (18204 Activities)
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BCHE Tclin Butyrylcholinesterase (7174 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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APP Tclin Amyloid-beta A4 protein (8510 Activities)
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Associated Targets(non-human)
Gsk3b Cereblon/Glycogen synthase kinase-3 beta (25 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 |
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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: 304.33 | Molecular Weight (Monoisotopic): 304.0630 | AlogP: 1.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.20 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.87 | CX Basic pKa: 2.20 | CX LogP: 1.98 | CX LogD: 0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.79 |
References
| 1. Jiang X,Wang Y,Liu C,Xing C,Wang Y,Lyu W,Wang S,Li Q,Chen T,Chen Y,Feng F,Liu W,Sun H. (2021) Discovery of potent glycogen synthase kinase 3/cholinesterase inhibitors with neuroprotection as potential therapeutic agent for Alzheimer's disease., 30 [PMID:33340937] [10.1016/j.bmc.2020.115940] |
| 2. Jiang X,Zhou J,Wang Y,Liu X,Xu K,Xu J,Feng F,Sun H. (2021) PROTACs suppression of GSK-3β, a crucial kinase in neurodegenerative diseases., 210 [PMID:33097303] [10.1016/j.ejmech.2020.112949] |
Source
Source(1):