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ID: ALA508307
Max Phase: Preclinical
Molecular Formula: C31H29ClFN7O3
Molecular Weight: 602.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
Standard InChI: InChI=1S/C31H29ClFN7O3/c1-20(41)39-14-16-40(17-15-39)28(42)18-21-6-10-24(11-7-21)36-31-34-19-26(33)29(38-31)35-23-12-8-22(9-13-23)30(43)37-27-5-3-2-4-25(27)32/h2-13,19H,14-18H2,1H3,(H,37,43)(H2,34,35,36,38)
Standard InChI Key: GAAHSFKFIMENOG-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase SRC 10310 Activities
Serine/threonine-protein kinase Sgk1 2343 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Rho-associated protein kinase 1 4723 Activities
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Protein kinase C alpha 5923 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Serine/threonine-protein kinase PLK2 1028 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Phosphorylase kinase gamma subunit 1 1145 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Serine/threonine-protein kinase PAK 3 1514 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Serine/threonine-protein kinase NEK9 1479 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Serine/threonine-protein kinase Nek4 980 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase Nek1 1886 Activities
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Hepatocyte growth factor receptor 10718 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase ERK2 25055 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Insulin receptor 5558 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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G protein-coupled receptor kinase 4 301 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Ephrin type-B receptor 1 840 Activities
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Ephrin type-A receptor 1 1040 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Casein kinase II alpha 3512 Activities
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Casein kinase I gamma 2 2539 Activities
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Casein kinase I delta 4546 Activities
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Casein kinase I alpha 2581 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Serine/threonine-protein kinase MRCK-A 2525 Activities
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CaM kinase II alpha 1938 Activities
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CaM kinase I delta 2141 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Serine/threonine-protein kinase Aurora-C 1780 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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G-protein coupled receptor kinase 2 1019 Activities
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Activin receptor type-1B 1131 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Targeting protein for Xklp2 6 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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Fibroblast growth factor receptor 1 9149 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: 602.07 | Molecular Weight (Monoisotopic): 601.2004 | AlogP: 5.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 2.03 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.25 | Np Likeness Score: -1.56 |
References
| 1. Aliagas-Martin I, Burdick D, Corson L, Dotson J, Drummond J, Fields C, Huang OW, Hunsaker T, Kleinheinz T, Krueger E, Liang J, Moffat J, Phillips G, Pulk R, Rawson TE, Ultsch M, Walker L, Wiesmann C, Zhang B, Zhu BY, Cochran AG.. (2009) A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B., 52 (10): [PMID:19402633] [10.1021/jm9000314] |
Source
Source(1):