General Information of the Compound
| Compound ID |
CP0391420
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-Benzo[1,3]dioxol-5-ylmethyl-7-(benzo[1,3]dioxol-5-ylsulfanyl)-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H17NO8S
|
||||||||||||||||||
| Molecular Weight |
491.477
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)c1c(Sc2ccc3OCOc3c2)c2cc3OCOc3cc2n1Cc1ccc2OCOc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H17NO8S/c27-25(28)23-24(35-14-2-4-18-20(6-14)32-11-30-18)15-7-21-22(34-12-33-21)8-16(15)26(23)9-13-1-3-17-19(5-13)31-10-29-17/h1-8H,9-12H2,(H,27,28)
Show/Hide
|
||||||||||||||||||
| InChIKey |
TWBVBLFAEWNYQQ-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