General Information of the Compound
| Compound ID |
CP0063852
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| Compound Name |
(5Z)-4-[(3-chloro-4-fluorophenyl)amino]-5-({5-[(4-ethylpiperazin-1-yl)carbonyl]-3-methyl-1H-pyrrol-2-yl}methylidene)-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one
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| Structure |
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| Formula |
C25H25ClFN7O2
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| Molecular Weight |
509.973
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| Canonical SMILES |
CCN1CCN(CC1)C(=O)c1cc(C)c(\C=C2/C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c23)[nH]1
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| InChI |
InChI=1S/C25H25ClFN7O2/c1-3-33-6-8-34(9-7-33)25(36)20-10-14(2)19(31-20)12-16-21-22(28-13-29-23(21)32-24(16)35)30-15-4-5-18(27)17(26)11-15/h4-5,10-13,31H,3,6-9H2,1-2H3,(H2,28,29,30,32,35)/b16-12-
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| InChIKey |
IKPVHBRKTATKGA-VBKFSLOCSA-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