General Information of the Compound
| Compound ID |
CP0431411
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| Compound Name |
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
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| Structure |
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| Formula |
C22H22ClFN6O
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| Molecular Weight |
440.91
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| Canonical SMILES |
Fc1ccc(Nc2ncnc3cnc(NC(=O)\C=C\CN4CCCCC4)cc23)cc1Cl
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| InChI |
InChI=1S/C22H22ClFN6O/c23-17-11-15(6-7-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)5-4-10-30-8-2-1-3-9-30/h4-7,11-14H,1-3,8-10H2,(H,25,29,31)(H,26,27,28)/b5-4+
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| InChIKey |
YBEIPHUFRFGXCJ-SNAWJCMRSA-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: PT01233, Receptor tyrosine-protein kinase erbB-2
Protein ID: PT01159, Receptor tyrosine-protein kinase erbB-4
Protein ID: PT00892, Tyrosine-protein kinase JAK3