General Information of the Compound
Compound ID
CP0090614
Compound Name
3-(2-chloro-4-((3-((2,5-dichlorophenoxy)methyl)-5-isopropylisoxazol-4-yl)methoxy)styryl)benzoic acid
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Structure
Formula
C29H24Cl3NO5
Molecular Weight
572.872
Canonical SMILES
CC(C)c1onc(COc2cc(Cl)ccc2Cl)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
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InChI
InChI=1S/C29H24Cl3NO5/c1-17(2)28-23(26(33-38-28)16-37-27-13-21(30)9-11-24(27)31)15-36-22-10-8-19(25(32)14-22)7-6-18-4-3-5-20(12-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)/b7-6+
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InChIKey
HDFHVAMJJAEJFK-VOTSOKGWSA-N
Physicochemical Property
logP
8.7848
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
81.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 44573942
ChEMBL ID
CHEMBL522153
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 = 900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1000 nM