General Information of the Compound
| Compound ID |
CP0364773
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| Compound Name |
(S)-N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-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 |
C25H25ClFN5O3
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| Molecular Weight |
497.958
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| Canonical SMILES |
Fc1cccc(COc2ccc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)cc2Cl)c1
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| InChI |
InChI=1S/C25H25ClFN5O3/c26-22-11-20(4-5-23(22)35-13-17-2-1-3-19(27)10-17)31-25-24-18(6-8-32(24)30-16-29-25)14-33-15-21-12-28-7-9-34-21/h1-6,8,10-11,16,21,28H,7,9,12-15H2,(H,29,30,31)/t21-/m0/s1
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| InChIKey |
AXXNPLIUJGQSAQ-NRFANRHFSA-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 | |
| CL000216 | NCI-N87 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 610 nM
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