General Information of the Compound
| Compound ID |
CP0482007
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| Compound Name |
N-[4-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
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| Structure |
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| Formula |
C25H27ClN6O3
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| Molecular Weight |
494.983
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)C=C)cc2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-5-8-19(9-6-17)35-24-20(26)16-27-25(30-24)29-21-10-7-18(15-22(21)34-3)32-13-11-31(2)12-14-32/h4-10,15-16H,1,11-14H2,2-3H3,(H,28,33)(H,27,29,30)
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| InChIKey |
JPEBHFDPUUEBJJ-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: PT00922, Epidermal growth factor receptor
Protein ID: PT03338, Tyrosine-protein kinase ABL1