General Information of the Compound
| Compound ID |
CP0254994
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| Compound Name |
2-(1H-imidazol-1-yl)ethyl N-{4-[(1-benzyl-1H-indazol-5-yl)amino]-5-ethylpyrrolo[1,2-a][1,2,4]triazin-6-yl}carbamate
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| Structure |
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| Formula |
C28H27N9O2
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| Molecular Weight |
521.585
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| Canonical SMILES |
CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c12
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| InChI |
InChI=1S/C28H27N9O2/c1-2-23-24(34-28(38)39-13-12-35-11-10-29-19-35)17-37-26(23)27(30-18-32-37)33-22-8-9-25-21(14-22)15-31-36(25)16-20-6-4-3-5-7-20/h3-11,14-15,17-19H,2,12-13,16H2,1H3,(H,34,38)(H,30,32,33)
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| InChIKey |
VTLGISZPEUFMGV-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