DY 268 - ≥98%(HPLC) , CAS No.1609564-75-1

CAS: 1609564-75-1 Cat. No.: D288547 Peso molecular: 560.66

GRADE & PURITY ≥98%(HPLC)

Synonyms

1-[(3-Methoxyphenyl)methyl]-N-[4-methyl-3-(4-morpholinylsulfonyl)phenyl]-3-(4-methylphenyl)-1H-pyrazole-4-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Product description

DY268 is a farnesoid X receptor (FXR) antagonist (IC50=7.5 nM in a time-resolved FRET assay). It inhibits FXR transactivation in a cell-based assay with an IC50 value of 468 nM.

Specifications

Sinónimos

1-[(3-Methoxyphenyl)methyl]-N-[4-methyl-3-(4-morpholinylsulfonyl)phenyl]-3-(4-methylphenyl)-1H-pyrazole-4-carboxamide

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent FXR antagonist (IC50= 7.5 nM). Exhibits no detectable cytotoxicity in cell-based assays.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488202506
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202506
• Sonrisas canónicas: CC1=CC=C(C=C1)C2=NN(C=C2C(=O)NC3=CC(=C(C=C3)C)S(=O)(=O)N4CCOCC4)CC5=CC(=CC=C5)OC
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
• InChIKey: KQSPAAPFKIEUGH-UHFFFAOYSA-N
• INCHI: 1S/C30H32N4O5S/c1-21-7-10-24(11-8-21)29-27(20-33(32-29)19-23-5-4-6-26(17-23)38-3)30(35)31-25-12-9-22(2)28(18-25)40(36,37)34-13-15-39-16-14-34/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,35)
• Isómeros SMILES: CC1=CC=C(C=C1)C2=NN(C=C2C(=O)NC3=CC(=C(C=C3)C)S(=O)(=O)N4CCOCC4)CC5=CC(=CC=C5)OC
• Peso molecular: 560.66
• Reaxy-Rn: 26849841
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26849841&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpyrazoles Benzenesulfonamides Benzenesulfonyl compounds Pyrazole-4-carboxamides Phenoxy compounds Anisoles Methoxybenzenes Toluenes Alkyl aryl ethers Organosulfonamides Morpholines Vinylogous amides Sulfonyls Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Pyrazole-4-carboxamide - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Morpholine - Oxazinane - Organosulfonic acid amide - Azole - Heteroaromatic compound - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Oxacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: Not available

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

Objetivos asociados (humanos)

NR1H4 Tclin Bile acid receptor (1 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)

Explore this target

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

Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 56.07, Max Conc. mM: 100
• Peso molecular: 560.700 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 560.209 Da
• Monoisotopic Mass: 560.209 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 931.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1