General Information of the Compound
| Compound ID |
CP0423710
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| Compound Name |
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
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| Structure |
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| Formula |
C41H43ClN8O8S
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| Molecular Weight |
843.363
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| Canonical SMILES |
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC(=O)NO)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C41H43ClN8O8S/c1-41(2)13-11-28(34(22-41)26-3-5-29(42)6-4-26)25-48-15-17-49(18-16-48)30-7-9-33(37(20-30)58-31-19-27-12-14-43-39(27)45-23-31)40(52)47-59(56,57)32-8-10-35(36(21-32)50(54)55)44-24-38(51)46-53/h3-10,12,14,19-21,23,44,53H,11,13,15-18,22,24-25H2,1-2H3,(H,43,45)(H,46,51)(H,47,52)
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| InChIKey |
VHMIRYAXVGPXMO-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