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ID: ALA4159506
Max Phase: Preclinical
Molecular Formula: C31H34N6O6
Molecular Weight: 586.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1
Standard InChI: InChI=1S/C31H34N6O6/c1-20-5-10-27(28(15-20)41-4)43-29-26(35-31(38)34-22-16-24(39-2)18-25(17-22)40-3)19-32-30(36-29)33-21-6-8-23(9-7-21)37-11-13-42-14-12-37/h5-10,15-19H,11-14H2,1-4H3,(H,32,33,36)(H2,34,35,38)
Standard InChI Key: SEUJXTWFPYVGIM-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ABL 18331 Activities
Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase Aurora-A 10240 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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Hepatocyte growth factor receptor 10718 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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CaM kinase II beta 1626 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK1/Cyclin E 37 Activities
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CDK2/Cyclin A2 2260 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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Death-associated protein kinase 1 1664 Activities
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Ephrin type-A receptor 3 1582 Activities
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Ephrin type-B receptor 4 3198 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 7 929 Activities
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Mitogen-activated protein kinase 15 766 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Insulin receptor 5558 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase JAK3 8349 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 ICK 485 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Misshapen-like kinase 1 2339 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase PAK 1 2601 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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Phosphorylase kinase gamma subunit 2 2281 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Protein kinase C alpha 5923 Activities
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Serine/threonine-protein kinase PLK2 1028 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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Ribosomal protein S6 kinase alpha 1 2796 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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Tyrosine-protein kinase TIE-2 3348 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Src/Lck kinase 1 Activities
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Associated Targets(non-human)
RAW264.7 28094 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: 586.65 | Molecular Weight (Monoisotopic): 586.2540 | AlogP: 5.83 | #Rotatable Bonds: 10 |
| Polar Surface Area: 128.33 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.39 | CX Basic pKa: 2.97 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -1.42 |
References
| 1. Farag AK, Elkamhawy A, Londhe AM, Lee KT, Pae AN, Roh EJ.. (2017) Novel LCK/FMS inhibitors based on phenoxypyrimidine scaffold as potential treatment for inflammatory disorders., 141 [PMID:29107425] [10.1016/j.ejmech.2017.10.003] |
Source
Source(1):