| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4166399
Max Phase: Preclinical
Molecular Formula: C12H7NO2S2
Molecular Weight: 261.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2cc3ccccc3s2)S1
Standard InChI: InChI=1S/C12H7NO2S2/c14-11-10(17-12(15)13-11)6-8-5-7-3-1-2-4-9(7)16-8/h1-6H,(H,13,14,15)/b10-6-
Standard InChI Key: UFYVKAIXDMFURB-POHAHGRESA-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: 261.33 | Molecular Weight (Monoisotopic): 260.9918 | AlogP: 3.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.17 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -1.52 |
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):