General Information of the Compound
Compound ID
CP0195441
Compound Name
2-(4-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzamido)ethanesulfonic acid
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Structure
Formula
C30H27Cl2F3N4O6S
Molecular Weight
699.535
Canonical SMILES
CN(Cc1ccc(cc1)C(=O)NCCS(O)(=O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
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InChI
InChI=1S/C30H27Cl2F3N4O6S/c1-39(15-17-5-7-19(8-6-17)29(40)36-13-14-46(41,42)43)23-11-12-24(37-28(23)30(33,34)35)44-16-20-26(38-45-27(20)18-9-10-18)25-21(31)3-2-4-22(25)32/h2-8,11-12,18H,9-10,13-16H2,1H3,(H,36,40)(H,41,42,43)
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InChIKey
KLZBLVDJYFBAGJ-UHFFFAOYSA-N
Physicochemical Property
logP
6.7726
Rotatable Bonds
12
Heavy Atom Count
46
Polar Areas
134.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
46

"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: 49862251
ChEMBL ID
CHEMBL1209174
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)  2
1
EC50 = 925 nM
   TI
   LI
   LO
   TS
2
EC50 = 1420 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 14 nM