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ID: ALA3427176
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1CSC(c2nc3ccc(OC)cc3s2)=N1
Standard InChI: InChI=1S/C13H12N2O3S2/c1-17-7-3-4-8-10(5-7)20-12(14-8)11-15-9(6-19-11)13(16)18-2/h3-5,9H,6H2,1-2H3/t9-/m0/s1
Standard InChI Key: LXXMNFLIPURDNB-VIFPVBQESA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Mitogen-activated protein kinase 15 766 Activities
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Casein kinase II 1406 Activities
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Insulin receptor-related protein 1535 Activities
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MAP kinase-activated protein kinase 3 2212 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Vascular endothelial growth factor receptor 287 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CDK2/Cyclin A2 2260 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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Misshapen-like kinase 1 2339 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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CaM kinase I alpha 1664 Activities
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BR serine/threonine-protein kinase 2 1562 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Mitogen-activated protein kinase kinase kinase 11 808 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Rho-associated protein kinase 2 6206 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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BR serine/threonine-protein kinase 1 2120 Activities
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Maternal embryonic leucine zipper kinase 3491 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
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Dual specificity protein kinase TTK 2978 Activities
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Serine/threonine-protein kinase 11 1020 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Homeodomain-interacting protein kinase 3 791 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Myosin light chain kinase, smooth muscle 1267 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Insulin-like growth factor I receptor 8605 Activities
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CaM-kinase kinase beta 1281 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Protein kinase C mu 1904 Activities
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AMP-activated protein kinase, AMPK 12273 Activities
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Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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Ephrin type-A receptor 2 3499 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Phosphorylase kinase 51 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Protein kinase N2 1991 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase TBK1 3746 Activities
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MAP/microtubule affinity-regulating kinase 4 1536 Activities
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Protein kinase C alpha 5923 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Casein kinase I delta 4546 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Serine/threonine-protein kinase PAK7 1760 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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MAP kinase p38 beta 2785 Activities
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Insulin receptor 5558 Activities
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MAP kinase p38 delta 2605 Activities
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MAP kinase ERK1 4725 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Ephrin type-B receptor 3 1881 Activities
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Protein kinase C zeta 2414 Activities
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MAP kinase ERK2 25055 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Serine/threonine-protein kinase PAK6 1915 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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MAP kinase p38 gamma 2776 Activities
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Ephrin type-B receptor 4 3198 Activities
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Mitogen-activated protein kinase kinase kinase 1 590 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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MAP kinase p38 alpha 12866 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Ephrin type-A receptor 4 2022 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: 308.38 | Molecular Weight (Monoisotopic): 308.0289 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.14 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.92 |
References
| 1. Rothweiler U, Eriksson J, Stensen W, Leeson F, Engh RA, Svendsen JS.. (2015) Luciferin and derivatives as a DYRK selective scaffold for the design of protein kinase inhibitors., 94 [PMID:25768698] [10.1016/j.ejmech.2015.02.035] |
Source
Source(1):