General Information of the Compound
| Compound ID |
CP0447550
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| Compound Name |
2-[4-(4-chlorophenyl)benzyl]-5-[[1-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-1,1-diketo-3-methyl-1,2,5-thiadiazepan-4-one
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| Structure |
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| Formula |
C27H32ClN5O5S
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| Molecular Weight |
574.103
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| Canonical SMILES |
CC1N(Cc2ccc(cc2)-c2ccc(Cl)cc2)S(=O)(=O)CCN(Cc2cn(CCC3OCCCO3)nn2)C1=O
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| InChI |
InChI=1S/C27H32ClN5O5S/c1-20-27(34)31(18-25-19-32(30-29-25)12-11-26-37-14-2-15-38-26)13-16-39(35,36)33(20)17-21-3-5-22(6-4-21)23-7-9-24(28)10-8-23/h3-10,19-20,26H,2,11-18H2,1H3
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| InChIKey |
ZASNBISMAYAWCZ-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