General Information of the Compound
| Compound ID |
CP0425218
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[8-(hydroxyamino)-8-oxooctyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C47H55ClN8O8S
|
||||||||||||||||||
| Molecular Weight |
927.525
|
||||||||||||||||||
| Canonical SMILES |
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCCCCCC(=O)NO)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C47H55ClN8O8S/c1-47(2)19-17-34(40(29-47)32-9-11-35(48)12-10-32)31-54-22-24-55(25-23-54)36-13-15-39(43(27-36)64-37-26-33-18-21-50-45(33)51-30-37)46(58)53-65(62,63)38-14-16-41(42(28-38)56(60)61)49-20-7-5-3-4-6-8-44(57)52-59/h9-16,18,21,26-28,30,49,59H,3-8,17,19-20,22-25,29,31H2,1-2H3,(H,50,51)(H,52,57)(H,53,58)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XRVHYBBFEIGUQI-UHFFFAOYSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00991, Histone deacetylase 1
Protein ID: PT01213, Histone deacetylase 6