General Information of the Compound
Compound ID
CP0361403
Compound Name
3-[(E)-2-[2-chloro-4-[[4-[(2,6-dichlorophenoxy)methyl]-2-propan-2-ylfuran-3-yl]methoxy]phenyl]ethenyl]benzoic acid
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Structure
Formula
C30H25Cl3O5
Molecular Weight
571.884
Canonical SMILES
CC(C)c1occ(COc2c(Cl)cccc2Cl)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
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InChI
InChI=1S/C30H25Cl3O5/c1-18(2)28-24(22(15-37-28)16-38-29-25(31)7-4-8-26(29)32)17-36-23-12-11-20(27(33)14-23)10-9-19-5-3-6-21(13-19)30(34)35/h3-15,18H,16-17H2,1-2H3,(H,34,35)/b10-9+
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InChIKey
OWZKINDEUIPULJ-MDZDMXLPSA-N
Physicochemical Property
logP
9.3898
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
68.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 118722183
ChEMBL ID
CHEMBL3357417
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 < 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1230 nM