General Information of the Compound
| Compound ID |
CP0364775
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| Compound Name |
(S)-N-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-6-methoxy-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 |
C27H28FN7O3
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| Molecular Weight |
517.565
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| Canonical SMILES |
COc1cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2c1COC[C@@H]1CNCCO1
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| InChI |
InChI=1S/C27H28FN7O3/c1-36-25-14-35-26(23(25)16-37-15-22-12-29-7-8-38-22)27(30-17-32-35)33-21-5-6-24-19(10-21)11-31-34(24)13-18-3-2-4-20(28)9-18/h2-6,9-11,14,17,22,29H,7-8,12-13,15-16H2,1H3,(H,30,32,33)/t22-/m0/s1
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| InChIKey |
RKYBUDCAJWXFQO-QFIPXVFZSA-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 = 3400 nM
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