General Information of the Compound
Compound ID
CP0395954
Compound Name
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-ethyl-2-quinolinecarboxylic acid
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Structure
Formula
C31H26Cl2N2O4
Molecular Weight
561.465
Canonical SMILES
CCc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O
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InChI
InChI=1S/C31H26Cl2N2O4/c1-4-18-15-27(31(36)37)34-26-13-10-20(14-22(18)26)19-8-11-21(12-9-19)38-16-23-29(35-39-30(23)17(2)3)28-24(32)6-5-7-25(28)33/h5-15,17H,4,16H2,1-3H3,(H,36,37)
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InChIKey
HDFNXKFAFUWHSU-UHFFFAOYSA-N
Physicochemical Property
logP
8.8266
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
85.45
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 53321390
ChEMBL ID
CHEMBL1672462
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 32 nM
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