General Information of the Compound
| Compound ID |
CP0061574
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| Compound Name |
3-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoic acid
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| Structure |
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| Formula |
C27H24F3NO5S
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| Molecular Weight |
531.552
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| Canonical SMILES |
CC(C)CN(c1ccc(cc1)C(O)(C#Cc1cccc(c1)C(O)=O)C(F)(F)F)S(=O)(=O)c1ccccc1
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| InChI |
InChI=1S/C27H24F3NO5S/c1-19(2)18-31(37(35,36)24-9-4-3-5-10-24)23-13-11-22(12-14-23)26(34,27(28,29)30)16-15-20-7-6-8-21(17-20)25(32)33/h3-14,17,19,34H,18H2,1-2H3,(H,32,33)
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| InChIKey |
JZDDMLSUAKIVJW-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