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ID: ALA1997924
Max Phase: Preclinical
Molecular Formula: C19H18N6S
Molecular Weight: 362.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1
Standard InChI: InChI=1S/C19H18N6S/c1-2-4-12(5-3-1)11-20-19-21-14-8-9-26-17(14)18(23-19)22-16-10-15(24-25-16)13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H3,20,21,22,23,24,25)
Standard InChI Key: TVUWQDLBEOZVOU-UHFFFAOYSA-N
Associated Targets(Human)
ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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PRKAA1 Tclin AMP-activated protein kinase, alpha-1 subunit (2493 Activities)
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RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)
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MAP4K4 Tchem Mitogen-activated protein kinase kinase kinase kinase 4 (2886 Activities)
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DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
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STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)
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LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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TAOK1 Tchem Serine/threonine-protein kinase TAO1 (2019 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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MINK1 Tchem Misshapen-like kinase 1 (2339 Activities)
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PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)
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ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2692 Activities)
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PRKD3 Tchem Protein kinase C nu (2315 Activities)
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PKN2 Tchem Protein kinase N2 (1991 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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ACVR1 Tchem Activin receptor type-1 (1516 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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MAP4K5 Tchem Mitogen-activated protein kinase kinase kinase kinase 5 (1523 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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U2OS (164939 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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PRKACB Tchem cAMP-dependent protein kinase (PKA) (929 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 Activities)
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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)
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CSNK2B Tbio Casein kinase 2 (358 Activities)
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DYRK3 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 3 (1018 Activities)
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DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
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CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)
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CLK2 Tchem Dual specificity protein kinase CLK2 (3942 Activities)
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CLK3 Tchem Dual specificity protein kinase CLK3 (2711 Activities)
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DYRK4 Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 4 (692 Activities)
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Associated Targets(non-human)
HT-22 (3261 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 |
|---|
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: 362.46 | Molecular Weight (Monoisotopic): 362.1314 | AlogP: 4.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 4.42 | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
| 2. Demuro S, Sauvey C, Tripathi SK, Di Martino RMC, Shi D, Ortega JA, Russo D, Balboni B, Giabbai B, Storici P, Girotto S, Abagyan R, Cavalli A.. (2022) ARN25068, a versatile starting point towards triple GSK-3β/FYN/DYRK1A inhibitors to tackle tau-related neurological disorders., 229 [PMID:34959172] [10.1016/j.ejmech.2021.114054] |
| 3. Lindberg MF, Deau E, Arfwedson J, George N, George P, Alfonso P, Corrionero A, Meijer L.. (2023) Comparative Efficacy and Selectivity of Pharmacological Inhibitors of DYRK and CLK Protein Kinases., 66 (6): [PMID:36876904] [10.1021/acs.jmedchem.2c02068] |
Source
Source(2):