General Information of the Compound
| Compound ID |
CP0441070
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| Compound Name |
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
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| Structure |
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| Formula |
C44H49ClN8O8S
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| Molecular Weight |
885.444
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| Canonical SMILES |
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCCC(=O)NO)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C44H49ClN8O8S/c1-44(2)16-14-31(37(26-44)29-6-8-32(45)9-7-29)28-51-19-21-52(22-20-51)33-10-12-36(40(24-33)61-34-23-30-15-18-47-42(30)48-27-34)43(55)50-62(59,60)35-11-13-38(39(25-35)53(57)58)46-17-4-3-5-41(54)49-56/h6-13,15,18,23-25,27,46,56H,3-5,14,16-17,19-22,26,28H2,1-2H3,(H,47,48)(H,49,54)(H,50,55)
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| InChIKey |
CYMTXUAXFPIVKZ-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