General Information of the Compound
| Compound ID |
CP0461027
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thiophene-2-sulfonic acid (4-chloro-3-methyl-isoxazol-5-yl)-amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H15ClN2O6S2
|
||||||||||||||||||
| Molecular Weight |
454.913
|
||||||||||||||||||
| Canonical SMILES |
Cc1noc(NS(=O)(=O)c2sccc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H15ClN2O6S2/c1-9-5-14-15(26-8-25-14)7-11(9)6-13(22)12-3-4-28-18(12)29(23,24)21-17-16(19)10(2)20-27-17/h3-5,7,21H,6,8H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
SWOBCLGSVXXLQF-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