General Information of the Compound
| Compound ID |
CP0397940
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-Benzo[1,3]dioxol-5-yl-4-(4-dimethylamino-benzyl)-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H25NO6
|
||||||||||||||||||
| Molecular Weight |
459.498
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1ccc(cc1)N(C)C)c1ccc2OCOc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H25NO6/c1-28(2)20-9-4-17(5-10-20)14-22-25(18-6-13-23-24(15-18)33-16-32-23)26(29)34-27(22,30)19-7-11-21(31-3)12-8-19/h4-13,15,30H,14,16H2,1-3H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
NGDVYWJMHOBKQV-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