General Information of the Compound
| Compound ID |
CP0778929
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 5-(3,5-dinitro-benzyl) ester 3-ethyl ester
Show/Hide
|
||||||||||||||||||
| Formula |
C31H25N3O8
|
||||||||||||||||||
| Molecular Weight |
567.554
|
||||||||||||||||||
| Canonical SMILES |
CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1C#Cc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H25N3O8/c1-3-41-30(35)27-20(2)32-29(23-12-8-5-9-13-23)28(26(27)15-14-21-10-6-4-7-11-21)31(36)42-19-22-16-24(33(37)38)18-25(17-22)34(39)40/h4-13,16-18,26,35H,3,19H2,1-2H3/b30-27+
Show/Hide
|
||||||||||||||||||
| InChIKey |
JCXSZXPWWHBNJL-KDJFERLWSA-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 | |||||||||||||||||||
| 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