General Information of the Compound
Compound ID
CP0395955
Compound Name
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-4-(propyloxy)-2-quinolinecarboxylic acid
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Structure
Formula
C32H28Cl2N2O5
Molecular Weight
591.491
Canonical SMILES
CCCOc1cc(nc2ccc(cc12)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1)C(O)=O
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InChI
InChI=1S/C32H28Cl2N2O5/c1-4-14-39-28-16-27(32(37)38)35-26-13-10-20(15-22(26)28)19-8-11-21(12-9-19)40-17-23-30(36-41-31(23)18(2)3)29-24(33)6-5-7-25(29)34/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,37,38)
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InChIKey
VNAHAYWTLHBWGH-UHFFFAOYSA-N
Physicochemical Property
logP
9.053
Rotatable Bonds
10
Heavy Atom Count
41
Polar Areas
94.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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).

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PubChem ID
CID: 53325358
ChEMBL ID
CHEMBL1672466
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 = 22 nM
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