General Information of the Compound
| Compound ID |
CP0400686
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| Compound Name |
2-[4-chloro-2-[2-[5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-methylphenyl]ethynyl]phenoxy]acetic acid
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| Structure |
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| Formula |
C23H27ClN2O5S
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| Molecular Weight |
478.998
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| Canonical SMILES |
CN(C)CCCN(C)S(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
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| InChI |
InChI=1S/C23H27ClN2O5S/c1-17-6-10-21(32(29,30)26(4)13-5-12-25(2)3)15-18(17)7-8-19-14-20(24)9-11-22(19)31-16-23(27)28/h6,9-11,14-15H,5,12-13,16H2,1-4H3,(H,27,28)
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| InChIKey |
SGHOZXUOJUXHCJ-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