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ID: ALA4848254
Max Phase: Preclinical
Molecular Formula: C12H12N6
Molecular Weight: 240.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1nccc(-c2cnn3ncccc23)n1
Standard InChI: InChI=1S/C12H12N6/c1-17(2)12-13-7-5-10(16-12)9-8-15-18-11(9)4-3-6-14-18/h3-8H,1-2H3
Standard InChI Key: IFLBFWBMAWIBBZ-UHFFFAOYSA-N
Associated Targets(Human)
DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 Activities)
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DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 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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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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HASPIN Tchem Serine/threonine-protein kinase haspin (906 Activities)
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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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HIPK2 Tchem Homeodomain-interacting protein kinase 2 (1644 Activities)
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MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
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PNCK Tchem Calcium/calmodulin-dependent protein kinase type 1B (176 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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STK39 Tchem STE20/SPS1-related proline-alanine-rich protein kinase (342 Activities)
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WNK2 Tchem Serine/threonine-protein kinase WNK2 (570 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)
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DYRK3 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 3 (1018 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: Unknown | 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: 240.27 | Molecular Weight (Monoisotopic): 240.1123 | AlogP: 1.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.97 | CX LogP: 1.62 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -1.39 |
References
| 1. Henderson SH, Sorrell F, Bennett J, Fedorov O, Hanley MT, Godoi PH, Ruela de Sousa R, Robinson S, Ashall-Kelly A, Hopkins Navratilova I, Walter DS, Elkins JM, Ward SE.. (2021) Discovery and Characterization of Selective and Ligand-Efficient DYRK Inhibitors., 64 (15.0): [PMID:34342227] [10.1021/acs.jmedchem.1c01115] |
| 2. 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(1):