General Information of the Compound
Compound ID
CP0036578
Compound Name
(E)-8-(3-(2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
    Show/Hide
Synonyms
346629-30-9
8-(3-(2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
BDBM50174022
CHEMBL372575
G6GSO9SDNJ
GTPL9852
KB-78879
L-454,560
L-454560
MK-0359
MK0359
MolPort-042-665-643
Quinoline, 6-(1-methyl-1-(methylsulfonyl)ethyl)-8-(3-((1E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-(methylsulfonyl)phenyl)ethenyl)phenyl)-
SCHEMBL4027148
UNII-G6GSO9SDNJ
ZINC3964061
    Show/Hide
Structure
Formula
C31H29N3O5S2
Molecular Weight
587.723
Canonical SMILES
Cc1noc(n1)C(=C\c1cccc(c1)-c1cc(cc2cccnc12)C(C)(C)S(C)(=O)=O)\c1ccc(cc1)S(C)(=O)=O
    Show/Hide
InChI
InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3/b28-17+
    Show/Hide
InChIKey
YYGZHVJDHMMABU-OGLMXYFKSA-N
Physicochemical Property
logP
5.86532
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
120.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
41

"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
CID: 9853498
SID: 14838176
ChEMBL ID
CHEMBL372575
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: PT01479, 3',5'-cyclic-AMP phosphodiesterase 4A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
2 IC50 = 1.4 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 49900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( L-454560 )
Drug Name L-454560
Target(s)
Phosphodiesterase 4D (PDE4D)
 Target Info 
Inhibitor
Phosphodiesterase 4A (PDE4A)
 Target Info 
Inhibitor
Phosphodiesterase 4B (PDE4B)
 Target Info 
Inhibitor