General Information of the Compound
| Compound ID |
CP0467076
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| Compound Name |
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
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| Structure |
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| Formula |
C22H23ClFN7O
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| Molecular Weight |
455.925
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| Canonical SMILES |
CN1CCN(C\C=C\C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
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| InChI |
InChI=1S/C22H23ClFN7O/c1-30-7-9-31(10-8-30)6-2-3-21(32)29-20-12-16-19(13-25-20)26-14-27-22(16)28-15-4-5-18(24)17(23)11-15/h2-5,11-14H,6-10H2,1H3,(H,25,29,32)(H,26,27,28)/b3-2+
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| InChIKey |
QSGIGRAFESHIBA-NSCUHMNNSA-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