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ID: ALA3774448
Max Phase: Preclinical
Molecular Formula: C13H8N2OS2
Molecular Weight: 272.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
Standard InChI: InChI=1S/C13H8N2OS2/c16-12-11(18-13(17)15-12)7-8-3-4-10-9(6-8)2-1-5-14-10/h1-7H,(H,15,16,17)/b11-7-
Standard InChI Key: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)
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CSNK2B Tbio Casein kinase II (1406 Activities)
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DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 Activities)
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DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 Activities)
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DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
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PRKCB Tchem Protein kinase C beta (4071 Activities)
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STK17A Tchem Serine/threonine-protein kinase 17A (1791 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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HASPIN Tchem Serine/threonine-protein kinase haspin (906 Activities)
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PIK3C2B Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide (438 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 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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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 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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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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HIPK1 Tchem Homeodomain-interacting protein kinase 1 (1559 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
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CAMK2A Tchem CaM kinase II alpha (1938 Activities)
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MYLK2 Tchem myosin light chain kinase 2 (424 Activities)
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MYLK Tchem Myosin light chain kinase, smooth muscle (1267 Activities)
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MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
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MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
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MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (945 Activities)
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ACVR1 Tchem Activin receptor type-1 (1516 Activities)
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RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)
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STK26 Tchem Serine/threonine-protein kinase MST4 (1915 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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PRKD2 Tchem Serine/threonine-protein kinase D2 (2847 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
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ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)
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CSNK1G2 Tchem Casein kinase I gamma 2 (2539 Activities)
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CSNK1G3 Tchem Casein kinase I isoform gamma-3 (2408 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 |
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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: 272.35 | Molecular Weight (Monoisotopic): 272.0078 | AlogP: 2.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.05 | CX Basic pKa: 4.32 | CX LogP: 2.47 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -1.79 |
References
| 1. Mariano M, Hartmann RW, Engel M.. (2016) Systematic diversification of benzylidene heterocycles yields novel inhibitor scaffolds selective for Dyrk1A, Clk1 and CK2., 112 [PMID:26896709] [10.1016/j.ejmech.2016.02.017] |
Source
Source(1):