General Information of the Compound
Compound ID
CP0436384
Compound Name
(5Z)-5-({4-[({3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
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Structure
Formula
C34H22F3N3O3S
Molecular Weight
609.629
Canonical SMILES
FC(F)(F)c1cccc2c(-c3cccc(NCc4ccc(\C=C5/SC(=O)NC5=O)cc4)c3)c(cnc12)C(=O)c1ccccc1
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InChI
InChI=1S/C34H22F3N3O3S/c35-34(36,37)27-11-5-10-25-29(26(19-39-30(25)27)31(41)22-6-2-1-3-7-22)23-8-4-9-24(17-23)38-18-21-14-12-20(13-15-21)16-28-32(42)40-33(43)44-28/h1-17,19,38H,18H2,(H,40,42,43)/b28-16-
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InChIKey
JPIHSYRXQLKCID-NTFVMDSBSA-N
Physicochemical Property
logP
8.0876
Rotatable Bonds
7
Heavy Atom Count
44
Polar Areas
88.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
44

"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).

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PubChem ID
CID: 23648488
ChEMBL ID
CHEMBL376595
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: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 456 nM
   TI
   LI
   LO
   TS
Protein ID: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 369 nM
   TI
   LI
   LO
   TS
2
IC50 = 276 nM
   TI
   LI
   LO
   TS