General Information of the Compound
| Compound ID |
CP0457831
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol-5-yl)methyl]-6-(methoxymethoxy)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H27NO9
|
||||||||||||||||||
| Molecular Weight |
545.544
|
||||||||||||||||||
| Canonical SMILES |
CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCOC)ccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H27NO9/c1-3-18-11-25-26(40-16-39-25)12-20(18)14-31-24-8-7-21(38-15-37-2)13-22(24)28(32)23(27(31)30(35)36)10-17-5-4-6-19(9-17)29(33)34/h4-9,11-13H,3,10,14-16H2,1-2H3,(H,33,34)(H,35,36)
Show/Hide
|
||||||||||||||||||
| InChIKey |
GNUKWUWFLYQCGT-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