General Information of the Compound
| Compound ID |
CP0511622
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| Compound Name |
5-((4-aminopiperidin-1-yl)methyl)-N-(1-(pyridin-2-ylmethyl)-1H-indazol-5-yl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
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| Structure |
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| Formula |
C25H27N9
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| Molecular Weight |
453.554
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| Canonical SMILES |
NC1CCN(Cc2ccn3ncnc(Nc4ccc5n(Cc6ccccn6)ncc5c4)c23)CC1
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| InChI |
InChI=1S/C25H27N9/c26-20-7-10-32(11-8-20)15-18-6-12-33-24(18)25(28-17-30-33)31-21-4-5-23-19(13-21)14-29-34(23)16-22-3-1-2-9-27-22/h1-6,9,12-14,17,20H,7-8,10-11,15-16,26H2,(H,28,30,31)
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| InChIKey |
NLIUCSKZGNJKGU-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 | |
| CL000072 | A2780 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 10000 nM
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TI
LI
LO
TS
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| CL000216 | NCI-N87 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 120 nM
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TI
LI
LO
TS
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