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ID: ALA4782674
Max Phase: Preclinical
Molecular Formula: C23H26ClN5O3S
Molecular Weight: 488.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
Standard InChI: InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15-8-9-25-12-16(15)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
Standard InChI Key: NEBHHPFFBCTEBR-UHFFFAOYSA-N
Associated Targets(Human)
ALK tyrosine kinase receptor 7132 Activities
NCI-H2228 1030 Activities
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NCI-H3122 436 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine kinase non-receptor protein 2 2836 Activities
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Activin receptor type-1B 1131 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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CaM kinase I alpha 1664 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Aurora kinase B/Inner centromere protein 233 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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BR serine/threonine-protein kinase 1 2120 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK2/Cyclin A1 171 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 1 1040 Activities
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Ephrin type-A receptor 2 3499 Activities
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Ephrin type-B receptor 1 840 Activities
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Focal adhesion kinase 1 4730 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Insulin receptor 5558 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Proto-oncogene tyrosine-protein kinase MER 2687 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Muscle, skeletal receptor tyrosine protein kinase 1511 Activities
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Serine/threonine protein kinase NLK 977 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Phosphorylase kinase gamma subunit 2 2281 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Protein kinase C alpha 5923 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Protein kinase N2 1991 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Rho-associated protein kinase 1 4723 Activities
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Rho-associated protein kinase 2 6206 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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MAP kinase p38 alpha 12866 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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Serine/threonine-protein kinase TAO1 2019 Activities
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Serine/threonine-protein kinase TBK1 3746 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Serine/threonine-protein kinase tousled-like 2 710 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
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Serine/threonine-protein kinase WNK2 570 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase ZAP-70 2189 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 |
|---|
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: 488.01 | Molecular Weight (Monoisotopic): 487.1445 | AlogP: 4.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.24 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 8.93 | CX LogP: 4.17 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.15 |
References
| 1. Achary R,Yun JI,Park CM,Mathi GR,Lee JY,Ha JD,Chae CH,Ahn S,Park CH,Lee CO,Hwang JY,Yun CS,Jung HJ,Cho SY,Kim HR,Kim P. (2016) Discovery of novel tetrahydroisoquinoline-containing pyrimidines as ALK inhibitors., 24 (2.0): [PMID:26712094] [10.1016/j.bmc.2015.12.004] |
Source
Source(1):