General Information of the Compound
| Compound ID |
CP0441071
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| Compound Name |
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[7-(hydroxyamino)-7-oxoheptyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
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| Structure |
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| Formula |
C46H53ClN8O8S
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| Molecular Weight |
913.498
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| Canonical SMILES |
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCCCCC(=O)NO)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C46H53ClN8O8S/c1-46(2)18-16-33(39(28-46)31-8-10-34(47)11-9-31)30-53-21-23-54(24-22-53)35-12-14-38(42(26-35)63-36-25-32-17-20-49-44(32)50-29-36)45(57)52-64(61,62)37-13-15-40(41(27-37)55(59)60)48-19-6-4-3-5-7-43(56)51-58/h8-15,17,20,25-27,29,48,58H,3-7,16,18-19,21-24,28,30H2,1-2H3,(H,49,50)(H,51,56)(H,52,57)
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| InChIKey |
FQNRJUPFEMJKDZ-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