General Information of the Compound
| Compound ID |
CP0402453
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| Compound Name |
3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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| Structure |
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| Formula |
C31H30F3N5O6S
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| Molecular Weight |
657.671
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| Canonical SMILES |
CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
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| InChI |
InChI=1S/C31H30F3N5O6S/c1-30(2,3)45-29(42)37-12-14-38(15-13-37)46(43,44)26-10-6-20(7-11-26)22-16-23(28(40)41)18-25(17-22)39-19-27(35-36-39)21-4-8-24(9-5-21)31(32,33)34/h4-11,16-19H,12-15H2,1-3H3,(H,40,41)
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| InChIKey |
FPVIJPXROVKQER-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