General Information of the Compound
| Compound ID |
CP0511625
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| Compound Name |
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
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| Structure |
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| Formula |
C24H26ClN7O2
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| Molecular Weight |
479.972
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| Canonical SMILES |
NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1
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| InChI |
InChI=1S/C24H26ClN7O2/c25-21-13-19(4-5-22(21)34-15-20-3-1-2-9-32(20)33)29-24-23-17(6-12-31(23)28-16-27-24)14-30-10-7-18(26)8-11-30/h1-6,9,12-13,16,18H,7-8,10-11,14-15,26H2,(H,27,28,29)
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| InChIKey |
XJKTUTUQMCPTDY-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000007 | HT-29 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 5000 nM
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TI
LI
LO
TS
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| CL000216 | NCI-N87 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 110 nM
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TI
LI
LO
TS
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