General Information of the Compound
Compound ID
CP0166835
Compound Name
2-{4-[({3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}(methyl)amino)methyl]phenyl}acetic acid
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Structure
Formula
C33H27F3N2O2
Molecular Weight
540.585
Canonical SMILES
CN(Cc1ccc(CC(O)=O)cc1)c1cccc(c1)-c1c(Cc2ccccc2)cnc2c(cccc12)C(F)(F)F
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InChI
InChI=1S/C33H27F3N2O2/c1-38(21-24-15-13-23(14-16-24)18-30(39)40)27-10-5-9-25(19-27)31-26(17-22-7-3-2-4-8-22)20-37-32-28(31)11-6-12-29(32)33(34,35)36/h2-16,19-20H,17-18,21H2,1H3,(H,39,40)
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InChIKey
TZRCVICHXMBFCB-UHFFFAOYSA-N
Physicochemical Property
logP
7.7749
Rotatable Bonds
8
Heavy Atom Count
40
Polar Areas
53.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
40

"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: 16090332
SID: 24736321
ChEMBL ID
CHEMBL214324
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: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 374 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 115 nM