Name: Name:methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate
Brand: AABLOCKS
SKU: AA0038JM
Rating: 90 (10 reviews)

Technical Information

Catalog Number: AA0038JM

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

SMILES: COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C

Properties

Complexity: 743

Covalently-Bonded Unit Count: 1

Defined Atom Stereocenter Count: 0

Defined Bond Stereocenter Count: 1

Formal Charge: 0

Heavy Atom Count: 37

Hydrogen Bond Acceptor Count: 4

Hydrogen Bond Donor Count: 0

Isotope Atom Count: 0

Rotatable Bond Count: 9

Undefined Atom Stereocenter Count: 0

Undefined Bond Stereocenter Count: 0

XLogP3: 6.9

Literature fold

Title: Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking.

Journal: Bioorganic & medicinal chemistry letters20121115

Title: [Progress in the ligands and their complex structures of farnesoid X receptor].

Journal: Yao xue xue bao = Acta pharmaceutica Sinica20120601

Title: Bile acids inhibit duodenal secretin expression via orphan nuclear receptor small heterodimer partner (SHP).

Journal: American journal of physiology. Gastrointestinal and liver physiology20090701

Title: The farnesoid X receptor FXRalpha/NR1H4 acquired ligand specificity for bile salts late in vertebrate evolution.

Journal: American journal of physiology. Regulatory, integrative and comparative physiology20070901

Title: 3D-QSAR studies with the aid of molecular docking for a series of non-steroidal FXR agonists.

Journal: Bioorganic & medicinal chemistry letters20070415

Title: The farnesoid X receptor: a novel drug target?

Journal: Expert opinion on investigational drugs20040901

Title: A chemical, genetic, and structural analysis of the nuclear bile acid receptor FXR.

Journal: Molecular cell20030401

Title: N-hydroxyamobarbital: the second major metabolite of amobarbital in man.

Journal: Drug metabolism and disposition: the biological fate of chemicals19750101

Title: Lam IP, et al. Bile acids inhibit duodenal secretin expression via orphan nuclear receptor small heterodimer partner (SHP). Am J Physiol Gastrointest Liver Physiol. 2009 Jul;297(1):G90-7.

Title: Michael Downes, et al. A chemical, genetic, and structural analysis of the nuclear bile acid receptor FXR. Mol Cell. 2003 Apr;11(4):1079-92.

Title: Fang S, et al. Intestinal FXR agonism promotes adipose tissue browning and reduces obesity and insulin resistance. Nat Med. 2015 Feb;21(2):159-65.

574013-66-4 | methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate