General Information of the Compound
| Compound ID |
CP0487435
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| Compound Name |
1-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-(1-oxo-2H-isoquinolin-5-yl)urea
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| Formula |
C29H28F3N5O2
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| Molecular Weight |
535.57
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| Canonical SMILES |
FC(F)(F)c1ccc(CNC(=O)Nc2cccc3c2cc[nH]c3=O)c(n1)N1CCC(Cc2ccccc2)CC1
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| InChI |
InChI=1S/C29H28F3N5O2/c30-29(31,32)25-10-9-21(18-34-28(39)35-24-8-4-7-23-22(24)11-14-33-27(23)38)26(36-25)37-15-12-20(13-16-37)17-19-5-2-1-3-6-19/h1-11,14,20H,12-13,15-18H2,(H,33,38)(H2,34,35,39)
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| InChIKey |
DOWPORDQEBWYCS-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