General Information of the Compound
| Compound ID |
CP0555158
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| Compound Name |
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[3-(hydroxyamino)-3-oxopropyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
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| Structure |
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| Formula |
C42H45ClN8O8S
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| Molecular Weight |
857.39
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| Canonical SMILES |
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCC(=O)NO)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C42H45ClN8O8S/c1-42(2)14-11-29(35(24-42)27-3-5-30(43)6-4-27)26-49-17-19-50(20-18-49)31-7-9-34(38(22-31)59-32-21-28-12-15-45-40(28)46-25-32)41(53)48-60(57,58)33-8-10-36(37(23-33)51(55)56)44-16-13-39(52)47-54/h3-10,12,15,21-23,25,44,54H,11,13-14,16-20,24,26H2,1-2H3,(H,45,46)(H,47,52)(H,48,53)
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| InChIKey |
LRUNVGJZEPRNNM-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