General Information of the Compound
| Compound ID |
CP0404552
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5,6-Dimethoxy-1-(7-methoxy-benzo[1,3]dioxol-5-ylmethyl)-3-(3-methoxy-phenylsulfanyl)-1H-indole-2-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H25NO8S
|
||||||||||||||||||
| Molecular Weight |
523.563
|
||||||||||||||||||
| Canonical SMILES |
COc1cccc(Sc2c(C(O)=O)n(Cc3cc4OCOc4c(OC)c3)c3cc(OC)c(OC)cc23)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H25NO8S/c1-31-16-6-5-7-17(10-16)37-26-18-11-20(32-2)21(33-3)12-19(18)28(24(26)27(29)30)13-15-8-22(34-4)25-23(9-15)35-14-36-25/h5-12H,13-14H2,1-4H3,(H,29,30)
Show/Hide
|
||||||||||||||||||
| InChIKey |
MNLRNQODLJLCSB-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