General Information of the Compound
| Compound ID |
CP0239489
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| Compound Name |
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
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| Structure |
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| Formula |
C45H51ClN8O8S
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| Molecular Weight |
899.471
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| Canonical SMILES |
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCCCC(=O)NO)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C45H51ClN8O8S/c1-45(2)17-15-32(38(27-45)30-7-9-33(46)10-8-30)29-52-20-22-53(23-21-52)34-11-13-37(41(25-34)62-35-24-31-16-19-48-43(31)49-28-35)44(56)51-63(60,61)36-12-14-39(40(26-36)54(58)59)47-18-5-3-4-6-42(55)50-57/h7-14,16,19,24-26,28,47,57H,3-6,15,17-18,20-23,27,29H2,1-2H3,(H,48,49)(H,50,55)(H,51,56)
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| InChIKey |
WKZSQFCCBXZCQS-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