General Information of the Compound
| Compound ID |
CP0128019
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| Compound Name |
4-[(2-benzylsulfonyl-5-chloro-pyrimidine-4-carbonyl)amino]benzoic acid ethyl ester
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| Structure |
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| Formula |
C21H18ClN3O5S
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| Molecular Weight |
459.911
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| Canonical SMILES |
CCOC(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
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| InChI |
InChI=1S/C21H18ClN3O5S/c1-2-30-20(27)15-8-10-16(11-9-15)24-19(26)18-17(22)12-23-21(25-18)31(28,29)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,24,26)
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| InChIKey |
JRCWZYHESMMDFJ-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
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3