General Information of the Compound
Compound ID
CP0201532
Compound Name
3-(2-chloro-4-((5-isopropyl-3-((naphthalen-1-yloxy)methyl)isoxazol-4-yl)methoxy)styryl)benzoic acid
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Structure
Formula
C33H28ClNO5
Molecular Weight
554.042
Canonical SMILES
CC(C)c1onc(COc2cccc3ccccc23)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1
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InChI
InChI=1S/C33H28ClNO5/c1-21(2)32-28(30(35-40-32)20-39-31-12-6-9-23-8-3-4-11-27(23)31)19-38-26-16-15-24(29(34)18-26)14-13-22-7-5-10-25(17-22)33(36)37/h3-18,21H,19-20H2,1-2H3,(H,36,37)/b14-13+
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InChIKey
FFCPZTKDXKAQNP-BUHFOSPRSA-N
Physicochemical Property
logP
8.6312
Rotatable Bonds
10
Heavy Atom Count
40
Polar Areas
81.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
40

"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: 44574019
ChEMBL ID
CHEMBL466439
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 = 1200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 960 nM