General Information of the Compound
| Compound ID |
CP0014331
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| Compound Name |
3,3,3-trifluoro-1-[4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]propan-1-one
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| Structure |
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| Formula |
C25H26F3N9O
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| Molecular Weight |
525.539
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| Canonical SMILES |
CNc1cc(ncn1)-c1ccc2nc(Nc3cc(CN4CCN(CC4)C(=O)CC(F)(F)F)ccn3)[nH]c2c1
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| InChI |
InChI=1S/C25H26F3N9O/c1-29-21-12-19(31-15-32-21)17-2-3-18-20(11-17)34-24(33-18)35-22-10-16(4-5-30-22)14-36-6-8-37(9-7-36)23(38)13-25(26,27)28/h2-5,10-12,15H,6-9,13-14H2,1H3,(H,29,31,32)(H2,30,33,34,35)
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| InChIKey |
XJXPKTHMXWGQPH-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