General Information of the Compound
Compound ID
CP0081982
Compound Name
(E)-3-{3-[Cyclohexanecarbonyl-(4'-dimethylamino-biphenyl-4-ylmethyl)-amino]-phenyl}-acrylic acid methyl ester
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Synonyms
(E)-methyl 3-(3-(N-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate
3671AH
574013-66-4
A1-01872
AC1NS0YI
AK175872
AKOS024457169
AOB5017
AS-35318
B7108
BC600742
BCP15784
BDBM50167161
BRD-K34170797-001-01-1
C15649
C32H36N2O3
CHEBI:80003
CHEMBL192966
CS-3884
DB02545
EX-A2246
FEX
Fexaramine
Fexaramine, &gt
GTPL2744
HY-10912
KB-69557
MolPort-023-276-486
NCGC00167776-01
RT-012704
SCHEMBL17083218
ZINC13831232
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Structure
Formula
C32H36N2O3
Molecular Weight
496.651
Canonical SMILES
COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
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InChI
InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
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InChIKey
VLQTUNDJHLEFEQ-KGENOOAVSA-N
CAS
574013-66-4
Physicochemical Property
logP
6.7193
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
49.85
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 5326713
SID: 14835454
ChEMBL ID
CHEMBL192966
DrugBank ID
DB02545
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 25 nM
Clinical Information about the Compound
Drug 1 ( Fexaramine )
Drug Name Fexaramine
Target(s)
Farnesoid X-activated receptor (FXR)
 Target Info 
Inhibitor