General Information of the Compound
| Compound ID |
CP0491530
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| Compound Name |
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
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| Formula |
C27H21ClN6O2
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| Molecular Weight |
496.958
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| Canonical SMILES |
Clc1cc(Nc2ncnc3[nH]cc(-c4cccc(NC(=O)C=C)c4)c23)ccc1OCc1ccccn1
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| InChI |
InChI=1S/C27H21ClN6O2/c1-2-24(35)33-18-8-5-6-17(12-18)21-14-30-26-25(21)27(32-16-31-26)34-19-9-10-23(22(28)13-19)36-15-20-7-3-4-11-29-20/h2-14,16H,1,15H2,(H,33,35)(H2,30,31,32,34)
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| InChIKey |
GOAJIFLFYKGQGD-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
Cell-based Assay
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2