| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4164291
Max Phase: Preclinical
Molecular Formula: C12H12N2O2S
Molecular Weight: 248.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1
Standard InChI: InChI=1S/C12H12N2O2S/c1-14(2)9-5-3-4-8(6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)/b10-7-
Standard InChI Key: IAJFNDAYMMZYCL-YFHOEESVSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 beta 11785 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 248.31 | Molecular Weight (Monoisotopic): 248.0619 | AlogP: 2.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.41 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.22 | CX Basic pKa: 4.65 | CX LogP: 1.77 | CX LogD: 0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.50 |
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] |
Source
Source(1):