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Home Aminos methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate

methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate

CAS No.:
574013-66-4
Catalog Number:
AG0038ME
Molecular Formula:
C32H36N2O3
Molecular Weight:
496.6398
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$91
- +
5mg
≥98%
1 week
United States
$196
- +
10mg
99%
1 week
United States
$223
- +
50mg
99%
1 week
United States
$557
- +
Product Description
Catalog Number:
AG0038ME
Chemical Name:
methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate
CAS Number:
574013-66-4
Molecular Formula:
C32H36N2O3
Molecular Weight:
496.6398
MDL Number:
MFCD09971007
IUPAC Name:
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
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+
InChI Key:
VLQTUNDJHLEFEQ-KGENOOAVSA-N
SMILES:
COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C
Properties
Complexity:
743  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
496.273g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
496.651g/mol
Monoisotopic Mass:
496.273g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9  
Literature
Title Journal
Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking. Bioorganic & medicinal chemistry letters 20121115
[Progress in the ligands and their complex structures of farnesoid X receptor]. Yao xue xue bao = Acta pharmaceutica Sinica 20120601
Bile acids inhibit duodenal secretin expression via orphan nuclear receptor small heterodimer partner (SHP). American journal of physiology. Gastrointestinal and liver physiology 20090701
The farnesoid X receptor FXRalpha/NR1H4 acquired ligand specificity for bile salts late in vertebrate evolution. American journal of physiology. Regulatory, integrative and comparative physiology 20070901
3D-QSAR studies with the aid of molecular docking for a series of non-steroidal FXR agonists. Bioorganic & medicinal chemistry letters 20070415
The farnesoid X receptor: a novel drug target? Expert opinion on investigational drugs 20040901
A chemical, genetic, and structural analysis of the nuclear bile acid receptor FXR. Molecular cell 20030401
N-hydroxyamobarbital: the second major metabolite of amobarbital in man. Drug metabolism and disposition: the biological fate of chemicals 19750101
Properties