General Information of the Compound
| Compound ID |
CP0455865
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[4-[6-(4-methoxyphenyl)sulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methoxybenzenesulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C42H39NO10S3
|
||||||||||||||||||
| Molecular Weight |
813.972
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)-c1sc2cc(OS(=O)(=O)c3ccc(OC)cc3)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H39NO10S3/c1-49-31-14-19-36(20-15-31)55(45,46)52-34-12-8-30(9-13-34)42-40(41(44)29-6-10-33(11-7-29)51-27-26-43-24-4-3-5-25-43)38-23-18-35(28-39(38)54-42)53-56(47,48)37-21-16-32(50-2)17-22-37/h6-23,28H,3-5,24-27H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
BCFKYQOXCPXOCC-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: PT01953, Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Protein ID: PT03249, Ectonucleotide pyrophosphatase/phosphodiesterase family member 3