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ID: ALA4281348
Max Phase: Preclinical
Molecular Formula: C21H18ClF3N4O
Molecular Weight: 434.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2C(F)(F)F)ccn1
Standard InChI: InChI=1S/C21H18ClF3N4O/c1-2-26-19-10-13(8-9-27-19)17-7-6-16(12-18(17)21(23,24)25)29-20(30)28-15-5-3-4-14(22)11-15/h3-12H,2H2,1H3,(H,26,27)(H2,28,29,30)
Standard InChI Key: BIIPWGFUTBPTNQ-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
Serine/threonine-protein kinase EEF2K 1246 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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BT-483 58 Activities
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ZR-75-1 953 Activities
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BT-474 2113 Activities
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SK-BR-3 5175 Activities
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MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Activin receptor type-1B 1131 Activities
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Chaperone activity of bc1 complex-like, mitochondrial 552 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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ALK tyrosine kinase receptor 7132 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Bone morphogenetic protein receptor type-2 640 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Cell division cycle 2-like protein kinase 6 553 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 3 565 Activities
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Cyclin-dependent kinase 7 1512 Activities
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Cyclin-dependent kinase 9 2495 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Casein kinase I gamma 2 2539 Activities
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Death-associated protein kinase 1 1664 Activities
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Serine/threonine-protein kinase DCLK1 1025 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 2 3499 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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MAP kinase ERK1 4725 Activities
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MAP kinase ERK2 25055 Activities
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Mitogen-activated protein kinase 6 562 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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Fibroblast growth factor receptor 4 3668 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Glycogen synthase kinase-3 beta 11785 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 2 4655 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Stem cell growth factor receptor 10667 Activities
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Serine/threonine-protein kinase 11 1020 Activities
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Mitogen-activated protein kinase kinase kinase 4 595 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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Hepatocyte growth factor receptor 10718 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Serine/threonine-protein kinase Nek1 1886 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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Serine/threonine-protein kinase PCTAIRE-1 829 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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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide 438 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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PI3-kinase p110-gamma subunit 5411 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 PIM3 4133 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Protein kinase C epsilon 1520 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Serine/threonine-protein kinase RIO2 621 Activities
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Receptor-interacting serine/threonine-protein kinase 1 1548 Activities
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Rho-associated protein kinase 1 4723 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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NUAK family SNF1-like kinase 2 630 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase SRPK3 1445 Activities
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TGF-beta receptor type I 3786 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Serine/threonine-protein kinase TNNI3K 615 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Serine/threonine-protein kinase ULK1 1002 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase 32C 348 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Casein kinase I delta 4546 Activities
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Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 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: 434.85 | Molecular Weight (Monoisotopic): 434.1121 | AlogP: 6.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 6.29 | CX LogP: 5.45 | CX LogD: 5.42 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.34 |
References
| 1. Pan Z, Chen Y, Liu J, Jiang Q, Yang S, Guo L, He G.. (2018) Design, synthesis, and biological evaluation of polo-like kinase 1/eukaryotic elongation factor 2 kinase (PLK1/EEF2K) dual inhibitors for regulating breast cancer cells apoptosis and autophagy., 144 [PMID:29288948] [10.1016/j.ejmech.2017.12.046] |
| 2. Liu Z, Jiang A, Wang Y, Xu P, Zhang Q, Wang Y, He S, Wang N, Jin H, Zhang B.. (2022) In silico, synthesis and anticancer evaluation of benzamide tryptamine derivatives as novel eEF2K inhibitors., 67 [PMID:35483594] [10.1016/j.bmcl.2022.128759] |
Source
Source(1):