General Information of the Compound
| Compound ID |
CP0486390
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H33N7O7S
|
||||||||||||||||||
| Molecular Weight |
695.758
|
||||||||||||||||||
| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCC#CCOC(=O)Nc1ccccn1)-c1ncccn1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H33N7O7S/c1-35(2,3)24-15-17-25(18-16-24)50(44,45)42-30-29(49-27-13-6-5-12-26(27)46-4)33(41-32(40-30)31-37-20-11-21-38-31)47-22-9-10-23-48-34(43)39-28-14-7-8-19-36-28/h5-8,11-21H,22-23H2,1-4H3,(H,36,39,43)(H,40,41,42)
Show/Hide
|
||||||||||||||||||
| InChIKey |
CQOFOENPMPKYGT-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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor