General Information of the Compound
| Compound ID |
CP0427307
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| Compound Name |
N-[7-[(1-benzyltriazol-4-yl)methoxy]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide
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| Structure |
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| Formula |
C27H21ClFN7O2
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| Molecular Weight |
529.963
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| Canonical SMILES |
Fc1ccc(Nc2ncnc3cc(OCc4cn(Cc5ccccc5)nn4)c(NC(=O)C=C)cc23)cc1Cl
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| InChI |
InChI=1S/C27H21ClFN7O2/c1-2-26(37)33-24-11-20-23(30-16-31-27(20)32-18-8-9-22(29)21(28)10-18)12-25(24)38-15-19-14-36(35-34-19)13-17-6-4-3-5-7-17/h2-12,14,16H,1,13,15H2,(H,33,37)(H,30,31,32)
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| InChIKey |
SUMLGNXNNUFULV-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: PT01233, Receptor tyrosine-protein kinase erbB-2