Fexaramine - Moligand™, ≥97%(HPLC) , Agonist of Farnesoid X receptor, CAS No.574013-66-4, Agonist of Farnesoid X receptor

CAS: 574013-66-4 Cat. No.: F288709 Formula: C₃₂H₃₆N₂O₃ Molecular Weight: 496.64 EC Number: 110-160-4

GRADE & PURITY Moligand™, ≥97%(HPLC)

Synonyms

3-(3-((CYCLOHEXYLCARBONYL)-((4'-(DIMETHYLAMINO)-(1,1'-BIPHENYL)-4-YL)METHYL)AMINO)PHENYL)-2-PROPENOICACIDMETHYLESTER | 3-[3-[(cyclohexylcarbonyl)[[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoic acid, methyl ester | ZXA01366 | HY-1

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-(3-((CYCLOHEXYLCARBONYL)-((4'-(DIMETHYLAMINO)-(1,1'-BIPHENYL)-4-YL)METHYL)AMINO)PHENYL)-2-PROPENOICACIDMETHYLESTER | 3-[3-[(cyclohexylcarbonyl)[[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]methyl]amino]phenyl]-2-propenoic acid, methyl ester | ZXA01366 | HY-1

Specifications & Purity

Moligand™, ≥97%(HPLC)

Biochemical and Physiological Mechanisms

Fexaramine is a potent and selective farnesoid X receptor (FXR) agonist with EC50 of 25 nM. It has no activity at hRXRα, hPPARα, hPPARγ, hPPARδ, mPXR, hPXR, hLXRα, hTRβ, hRARβ, mCAR, mERRγ and hVDR receptors.

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of Farnesoid X receptor

Purity

≥97%(HPLC)

Names and Identifiers

Pubchem Sid

488195366

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195366

Canonical Smiles

CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C=CC(=O)OC)C(=O)C4CCCCC4

IUPAC Name

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

InChIKey

VLQTUNDJHLEFEQ-KGENOOAVSA-N

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+

Isomeric SMILES

CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)/C=C/C(=O)OC)C(=O)C4CCCCC4

Molecular Weight

496.64

Reaxy-Rn

24170483

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24170483&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Cinnamic acid esters Anilides Styrenes Dialkylarylamines Aniline and substituted anilines Fatty acid esters Tertiary carboxylic acid amides Methyl esters Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Cinnamic acid or derivatives - Cinnamic acid ester - Anilide - Styrene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Fatty acid ester - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: biphenyls

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR1H4 Tclin Bile acid receptor (6 Activities)

Discover Target: NR1H4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U2OS (164939 Activities)

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Liver (3974 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK-293T (167025 Activities)

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Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nr1h4 Bile acid receptor (142 Activities)

Discover Target: Nr1h4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Serum (58 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ileum (29 Activities)

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Jejunum (38 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 49.66, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 496.600 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 496.273 Da
• Monoisotopic Mass: 496.273 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 743.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 574013-66-4, the molecular formula is C32H36N2O3, and the molecular weight is 496.64 g/mol. InChIKey VLQTUNDJHLEFEQ-KGENOOAVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.