General Information of the Compound
| Compound ID |
CP0358290
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| Compound Name |
5-{[(5Z)-4-[(3-chloro-4-fluorophenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-1H-pyrrole-2-carboxylic acid
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| Structure |
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| Formula |
C19H13ClFN5O3
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| Molecular Weight |
413.796
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| Canonical SMILES |
Cc1cc([nH]c1\C=C1/C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c12)C(O)=O
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| InChI |
InChI=1S/C19H13ClFN5O3/c1-8-4-14(19(28)29)25-13(8)6-10-15-16(22-7-23-17(15)26-18(10)27)24-9-2-3-12(21)11(20)5-9/h2-7,25H,1H3,(H,28,29)(H2,22,23,24,26,27)/b10-6-
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| InChIKey |
QQRLVNGJKMMEMW-POHAHGRESA-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