General Information of the Compound
| Compound ID |
CP0458398
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| Compound Name |
2-(4-(4-((1-(2-chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)ethanesulfonic acid
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| Structure |
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| Formula |
C21H21ClN2O6S2
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| Molecular Weight |
496.994
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| Canonical SMILES |
CC(OC(=O)Nc1conc1-c1ccc(CSCCS(O)(=O)=O)cc1)c1ccccc1Cl
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| InChI |
InChI=1S/C21H21ClN2O6S2/c1-14(17-4-2-3-5-18(17)22)30-21(25)23-19-12-29-24-20(19)16-8-6-15(7-9-16)13-31-10-11-32(26,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)(H,26,27,28)
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| InChIKey |
BBAUSNASLABTDO-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