General Information of the Compound
Compound ID
CP0140039
Compound Name
4-[[3-chloro-4-[2-[6-(2H-tetrazol-5-yl)pyridin-3-yl]cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
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Structure
Formula
C28H21Cl3N6O2
Molecular Weight
579.875
Canonical SMILES
Clc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc(C2CC2c2ccc(nc2)-c2nnn[nH]2)c(Cl)c1
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InChI
InChI=1S/C28H21Cl3N6O2/c29-21-2-1-3-22(30)25(21)26-20(27(39-35-26)14-4-5-14)13-38-16-7-8-17(23(31)10-16)19-11-18(19)15-6-9-24(32-12-15)28-33-36-37-34-28/h1-3,6-10,12,14,18-19H,4-5,11,13H2,(H,33,34,36,37)
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InChIKey
LLAYWKQGNBCRJZ-UHFFFAOYSA-N
Physicochemical Property
logP
7.6044
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
102.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 50943000
SID: 115948797
ChEMBL ID
CHEMBL3823312
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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 111 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 131 nM