General Information of the Compound
| Compound ID |
CP0452780
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| Compound Name |
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
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| Structure |
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| Formula |
C25H26ClFN6O
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| Molecular Weight |
480.975
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| Canonical SMILES |
NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
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| InChI |
InChI=1S/C25H26ClFN6O/c26-22-13-21(4-5-23(22)34-15-17-2-1-3-19(27)12-17)31-25-24-18(6-11-33(24)30-16-29-25)14-32-9-7-20(28)8-10-32/h1-6,11-13,16,20H,7-10,14-15,28H2,(H,29,30,31)
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| InChIKey |
ZZRGSHVUZJRFKX-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