General Information of the Compound
| Compound ID |
CP0555159
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| Compound Name |
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
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| Structure |
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| Formula |
C43H47ClN8O8S
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| Molecular Weight |
871.417
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| Canonical SMILES |
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCC(=O)NO)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C43H47ClN8O8S/c1-43(2)15-13-30(36(25-43)28-5-7-31(44)8-6-28)27-50-18-20-51(21-19-50)32-9-11-35(39(23-32)60-33-22-29-14-17-46-41(29)47-26-33)42(54)49-61(58,59)34-10-12-37(38(24-34)52(56)57)45-16-3-4-40(53)48-55/h5-12,14,17,22-24,26,45,55H,3-4,13,15-16,18-21,25,27H2,1-2H3,(H,46,47)(H,48,53)(H,49,54)
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| InChIKey |
KXGOFMJCBHGBIT-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: PT00991, Histone deacetylase 1
Protein ID: PT01213, Histone deacetylase 6