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ID: ALA4160653
Max Phase: Preclinical
Molecular Formula: C14H12N2O3S
Molecular Weight: 288.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C
Standard InChI: InChI=1S/C14H12N2O3S/c1-16-7-8(5-12-13(17)15-14(18)20-12)10-6-9(19-2)3-4-11(10)16/h3-7H,1-2H3,(H,15,17,18)/b12-5-
Standard InChI Key: JMLUECUVEMXFOZ-XGICHPGQSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 beta 11785 Activities
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 451 Activities
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Casein kinase I epsilon 1412 Activities
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Casein kinase I delta 4546 Activities
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Microtubule-associated protein tau 95507 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: 288.33 | Molecular Weight (Monoisotopic): 288.0569 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.33 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.31 |
References
| 1. Gandini A, Bartolini M, Tedesco D, Martinez-Gonzalez L, Roca C, Campillo NE, Zaldivar-Diez J, Perez C, Zuccheri G, Miti A, Feoli A, Castellano S, Petralla S, Monti B, Rossi M, Moda F, Legname G, Martinez A, Bolognesi ML.. (2018) Tau-Centric Multitarget Approach for Alzheimer's Disease: Development of First-in-Class Dual Glycogen Synthase Kinase 3β and Tau-Aggregation Inhibitors., 61 (17): [PMID:30078314] [10.1021/acs.jmedchem.8b00610] |
| 2. De Simone A, Tumiatti V, Andrisano V, Milelli A.. (2021) Glycogen Synthase Kinase 3β: A New Gold Rush in Anti-Alzheimer's Disease Multitarget Drug Discovery?, 64 (1.0): [PMID:33346659] [10.1021/acs.jmedchem.0c00931] |
Source
Source(1):