General Information of the Compound
| Compound ID |
CP0571294
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| Compound Name |
(E)-N-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
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| Structure |
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| Formula |
C28H25N9O2
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| Molecular Weight |
519.569
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| Canonical SMILES |
CN(C)C\C=C\C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
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| InChI |
InChI=1S/C28H25N9O2/c1-18-11-20(7-9-24(18)39-27-13-25-35-32-17-37(25)16-31-27)34-28-19(14-29)15-30-23-8-6-21(12-22(23)28)33-26(38)5-4-10-36(2)3/h4-9,11-13,15-17H,10H2,1-3H3,(H,30,34)(H,33,38)/b5-4+
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| InChIKey |
HQXNBLABUXMVOL-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