General Information of the Compound
| Compound ID |
CP0459842
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| Compound Name |
5-[(4-aminopiperidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine
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| Structure |
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| Formula |
C27H29FN8O
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| Molecular Weight |
500.582
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| Canonical SMILES |
COc1cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2c1CN1CCC(N)CC1
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| InChI |
InChI=1S/C27H29FN8O/c1-37-25-16-36-26(23(25)15-34-9-7-21(29)8-10-34)27(30-17-32-36)33-22-5-6-24-19(12-22)13-31-35(24)14-18-3-2-4-20(28)11-18/h2-6,11-13,16-17,21H,7-10,14-15,29H2,1H3,(H,30,32,33)
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| InChIKey |
JKJHAFYDAMDTAT-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