General Information of the Compound
| Compound ID |
CP0381459
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| Compound Name |
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
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| Structure |
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| Formula |
C28H36N10O2
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| Molecular Weight |
544.664
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| Canonical SMILES |
CN1CCN(CC1)c1cc(Nc2cc(n[nH]2)-c2ccc(CNC(=O)Nc3cc(on3)C(C)(C)C)cc2)nc(C)n1
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| InChI |
InChI=1S/C28H36N10O2/c1-18-30-23(16-26(31-18)38-12-10-37(5)11-13-38)32-24-14-21(34-35-24)20-8-6-19(7-9-20)17-29-27(39)33-25-15-22(40-36-25)28(2,3)4/h6-9,14-16H,10-13,17H2,1-5H3,(H2,29,33,36,39)(H2,30,31,32,34,35)
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| InChIKey |
CTKQPPMTGQKFRE-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00980, Aurora kinase A
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Protein ID: PT00864, Vascular endothelial growth factor receptor 2