General Information of the Compound
| Compound ID |
CP0457894
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| Compound Name |
2-methyl-2-(2-(1-pentyl-3-(4-(trifluoromethylthio)phenyl)ureido)-2,3-dihydro-1H-inden-5-ylthio)propanoic acid
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| Structure |
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| Formula |
C26H31F3N2O3S2
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| Molecular Weight |
540.673
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| Canonical SMILES |
CCCCCN(C1Cc2ccc(SC(C)(C)C(O)=O)cc2C1)C(=O)Nc1ccc(SC(F)(F)F)cc1
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| InChI |
InChI=1S/C26H31F3N2O3S2/c1-4-5-6-13-31(24(34)30-19-8-11-21(12-9-19)36-26(27,28)29)20-14-17-7-10-22(16-18(17)15-20)35-25(2,3)23(32)33/h7-12,16,20H,4-6,13-15H2,1-3H3,(H,30,34)(H,32,33)
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| InChIKey |
JTHIGAJBJXDELA-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