General Information of the Compound
| Compound ID |
CP0409406
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| Compound Name |
(S)-N-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-5-((3-aminopyrrolidin-1-yl)methyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
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| Structure |
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| Formula |
C25H25FN8
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| Molecular Weight |
456.529
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| Canonical SMILES |
N[C@H]1CCN(Cc2ccn3ncnc(Nc4ccc5n(Cc6cccc(F)c6)ncc5c4)c23)C1
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| InChI |
InChI=1S/C25H25FN8/c26-20-3-1-2-17(10-20)13-34-23-5-4-22(11-19(23)12-29-34)31-25-24-18(6-9-33(24)30-16-28-25)14-32-8-7-21(27)15-32/h1-6,9-12,16,21H,7-8,13-15,27H2,(H,28,30,31)/t21-/m0/s1
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| InChIKey |
VSXDSBHUFXBAHM-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 | |
| CL000007 | HT-29 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 6500 nM
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TI
LI
LO
TS
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| CL000072 | A2780 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 6500 nM
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TI
LI
LO
TS
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