General Information of the Compound
| Compound ID |
CP0511623
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| Compound Name |
5-((1,4-diazepan-1-yl)methyl)-N-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-6-methoxypyrrolo[1,2-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)c2c1CN1CCCNCC1
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| InChI |
InChI=1S/C27H29FN8O/c1-37-25-17-36-26(23(25)16-34-10-3-8-29-9-11-34)27(30-18-32-36)33-22-6-7-24-20(13-22)14-31-35(24)15-19-4-2-5-21(28)12-19/h2,4-7,12-14,17-18,29H,3,8-11,15-16H2,1H3,(H,30,32,33)
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| InChIKey |
YDACLKUOFPGAGO-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