General Information of the Compound
| Compound ID |
CP0509187
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-Benzo[1,3]dioxol-5-ylmethyl-3-(3-methoxy-phenylsulfanyl)-1H-indole-2-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H19NO5S
|
||||||||||||||||||
| Molecular Weight |
433.485
|
||||||||||||||||||
| Canonical SMILES |
COc1cccc(Sc2c(C(O)=O)n(Cc3ccc4OCOc4c3)c3ccccc23)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H19NO5S/c1-28-16-5-4-6-17(12-16)31-23-18-7-2-3-8-19(18)25(22(23)24(26)27)13-15-9-10-20-21(11-15)30-14-29-20/h2-12H,13-14H2,1H3,(H,26,27)
Show/Hide
|
||||||||||||||||||
| InChIKey |
KEJQXHVQMSWRIM-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