ID: ALA408634
Chembl Id: CHEMBL408634
PubChem CID: 6538884
Max Phase: Preclinical
Molecular Formula: C11H9N5
Molecular Weight: 211.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1n[nH]c2nnc(-c3ccccc3)cc12
Standard InChI: InChI=1S/C11H9N5/c12-10-8-6-9(7-4-2-1-3-5-7)13-15-11(8)16-14-10/h1-6H,(H3,12,14,15,16)
Standard InChI Key: OQJKZGGGSJDJQX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 211.23 | Molecular Weight (Monoisotopic): 211.0858 | AlogP: 1.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.33 | CX Basic pKa: 3.07 | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: -0.99 |
| 1. Witherington J, Bordas V, Garland SL, Hickey DM, Ife RJ, Liddle J, Saunders M, Smith DG, Ward RW.. (2003) 5-aryl-pyrazolo[3,4-b]pyridines: potent inhibitors of glycogen synthase kinase-3 (GSK-3)., 13 (9): [PMID:12699759] [10.1016/s0960-894x(03)00134-3] |
| 2. Braña MF, Cacho M, García ML, Mayoral EP, López B, de Pascual-Teresa B, Ramos A, Acero N, Llinares F, Muñoz-Mingarro D, Lozach O, Meijer L.. (2005) Pyrazolo[3,4-c]pyridazines as novel and selective inhibitors of cyclin-dependent kinases., 48 (22): [PMID:16250643] [10.1021/jm058013g] |
| 3. Taha MO, Bustanji Y, Al-Ghussein MA, Mohammad M, Zalloum H, Al-Masri IM, Atallah N.. (2008) Pharmacophore modeling, quantitative structure-activity relationship analysis, and in silico screening reveal potent glycogen synthase kinase-3beta inhibitory activities for cimetidine, hydroxychloroquine, and gemifloxacin., 51 (7): [PMID:18324764] [10.1021/jm7009765] |
| 4. Patel DS, Bharatam PV.. (2008) Selectivity criterion for pyrazolo[3,4-b]pyrid[az]ine derivatives as GSK-3 inhibitors: CoMFA and molecular docking studies., 43 (5): [PMID:17707953] [10.1016/j.ejmech.2007.06.016] |
| 5. Maqbool M, Mobashir M, Hoda N.. (2016) Pivotal role of glycogen synthase kinase-3: A therapeutic target for Alzheimer's disease., 107 [PMID:26562543] [10.1016/j.ejmech.2015.10.018] |
| 6. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source(2):
