General Information of the Compound
Compound ID
CP0071837
Compound Name
1-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
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Structure
Formula
C29H24Cl2N2O4
Molecular Weight
535.427
Canonical SMILES
CC(C)c1onc(c1COc1ccc(Cn2ccc3ccc(cc23)C(O)=O)cc1)-c1c(Cl)cccc1Cl
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InChI
InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)4-3-5-24(26)31)16-36-21-10-6-18(7-11-21)15-33-13-12-19-8-9-20(29(34)35)14-25(19)33/h3-14,17H,15-16H2,1-2H3,(H,34,35)
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InChIKey
QIFBFMHDWHANKN-UHFFFAOYSA-N
Physicochemical Property
logP
8.052
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
77.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 56673082
ChEMBL ID
CHEMBL1835045
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 = 500 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1000 nM