General Information of the Compound
Compound ID
CP0191851
Compound Name
3-[6-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-3-oxo-3,4-dihydro-2(1H)-isoquinolinyl]benzoic acid
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Structure
Formula
C29H24Cl2N2O5
Molecular Weight
551.426
Canonical SMILES
CC(C)c1onc(c1COc1ccc2CN(C(=O)Cc2c1)c1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl
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InChI
InChI=1S/C29H24Cl2N2O5/c1-16(2)28-22(27(32-38-28)26-23(30)7-4-8-24(26)31)15-37-21-10-9-18-14-33(25(34)13-19(18)12-21)20-6-3-5-17(11-20)29(35)36/h3-12,16H,13-15H2,1-2H3,(H,35,36)
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InChIKey
TWDIDUBNRWACLI-UHFFFAOYSA-N
Physicochemical Property
logP
7.1383
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
92.87
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: 25166756
SID: 57272533
ChEMBL ID
CHEMBL558662
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 = 1100 nM