General Information of the Compound
| Compound ID |
CP0448917
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-Isopropyl-pyridine-2-sulfonic acid {5-(2-methoxy-phenoxy)-2-morpholin-4-yl-6-[2-(thiophene-2-sulfonylamino)-ethoxy]-pyrimidin-4-yl}-amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H34N6O8S3
|
||||||||||||||||||
| Molecular Weight |
690.826
|
||||||||||||||||||
| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCNS(=O)(=O)c1cccs1)N1CCOCC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H34N6O8S3/c1-20(2)21-10-11-24(30-19-21)45(36,37)34-27-26(43-23-8-5-4-7-22(23)40-3)28(33-29(32-27)35-13-16-41-17-14-35)42-15-12-31-46(38,39)25-9-6-18-44-25/h4-11,18-20,31H,12-17H2,1-3H3,(H,32,33,34)
Show/Hide
|
||||||||||||||||||
| InChIKey |
DIAOYWORMSQRFB-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