General Information of the Compound
Compound ID
CP0191810
Compound Name
3-(4-((3-(tert-butoxymethyl)-5-isopropylisoxazol-4-yl)methoxy)-2-chlorostyryl)benzoic acid
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Structure
Formula
C27H30ClNO5
Molecular Weight
483.992
Canonical SMILES
CC(C)c1onc(COC(C)(C)C)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
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InChI
InChI=1S/C27H30ClNO5/c1-17(2)25-22(24(29-34-25)16-33-27(3,4)5)15-32-21-12-11-19(23(28)14-21)10-9-18-7-6-8-20(13-18)26(30)31/h6-14,17H,15-16H2,1-5H3,(H,30,31)/b10-9+
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InChIKey
DZYAVCZWDRKSCB-MDZDMXLPSA-N
Physicochemical Property
logP
7.2141
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
81.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 44574201
ChEMBL ID
CHEMBL513475
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 = 600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 660 nM