General Information of the Compound
Compound ID
CP0136242
Compound Name
3-(2-{2-[3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]ethyl}-1,3-benzoxazol-5-yl)benzoic acid
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Structure
Formula
C28H22Cl2N2O4
Molecular Weight
521.4
Canonical SMILES
CC(C)c1onc(c1CCc1nc2cc(ccc2o1)-c1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl
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InChI
InChI=1S/C28H22Cl2N2O4/c1-15(2)27-19(26(32-36-27)25-20(29)7-4-8-21(25)30)10-12-24-31-22-14-17(9-11-23(22)35-24)16-5-3-6-18(13-16)28(33)34/h3-9,11,13-15H,10,12H2,1-2H3,(H,33,34)
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InChIKey
BGPRZEDIQYHRBT-UHFFFAOYSA-N
Physicochemical Property
logP
8.0634
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
89.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 25166550
SID: 57272326
ChEMBL ID
CHEMBL556311
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 = 710 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1200 nM