General Information of the Compound
| Compound ID |
CP0453899
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| Compound Name |
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
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| Structure |
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| Formula |
C27H29FN8
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| Molecular Weight |
484.583
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| Canonical SMILES |
CNC1CCN(Cc2ccn3ncnc(Nc4ccc5n(Cc6cccc(F)c6)ncc5c4)c23)CC1
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| InChI |
InChI=1S/C27H29FN8/c1-29-23-8-10-34(11-9-23)17-20-7-12-35-26(20)27(30-18-32-35)33-24-5-6-25-21(14-24)15-31-36(25)16-19-3-2-4-22(28)13-19/h2-7,12-15,18,23,29H,8-11,16-17H2,1H3,(H,30,32,33)
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| InChIKey |
MLYHNVDOBUQIID-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 = 7300 nM
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| CL000072 | A2780 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 7300 nM
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TI
LI
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