General Information of the Compound
| Compound ID |
CP0012233
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| Compound Name |
1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
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| Structure |
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| Formula |
C25H27F3N8O
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| Molecular Weight |
512.54
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| Canonical SMILES |
CCn1cc(cn1)-c1ccc2nc(Nc3cc(CN4CCN(CC4)C(=O)CC(F)(F)F)ccn3)[nH]c2c1
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| InChI |
InChI=1S/C25H27F3N8O/c1-2-36-16-19(14-30-36)18-3-4-20-21(12-18)32-24(31-20)33-22-11-17(5-6-29-22)15-34-7-9-35(10-8-34)23(37)13-25(26,27)28/h3-6,11-12,14,16H,2,7-10,13,15H2,1H3,(H2,29,31,32,33)
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| InChIKey |
QTSKVQLIRGIGDV-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: PT01204, Receptor-type tyrosine-protein kinase FLT3
Protein ID: PT01684, Ribosomal protein S6 kinase alpha-6