General Information of the Compound
| Compound ID |
CP0038067
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| Compound Name |
(S)-N-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-5-((morpholin-2-ylmethoxy)methyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
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| Structure |
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| Formula |
C26H26FN7O2
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| Molecular Weight |
487.539
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| Canonical SMILES |
Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc23)c1
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| InChI |
InChI=1S/C26H26FN7O2/c27-21-3-1-2-18(10-21)14-34-24-5-4-22(11-20(24)12-30-34)32-26-25-19(6-8-33(25)31-17-29-26)15-35-16-23-13-28-7-9-36-23/h1-6,8,10-12,17,23,28H,7,9,13-16H2,(H,29,31,32)/t23-/m0/s1
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| InChIKey |
UEJUKJJOSDYORR-QHCPKHFHSA-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 = 8700 nM
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| CL000072 | A2780 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 8700 nM
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TI
LI
LO
TS
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