Bobcat339 - Moligand™, ≥98% , CAS No.2280037-51-4

CAS: 2280037-51-4 Cat. No.: B413583 Peso molecular: 297.74

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-Amino-1-[1,1'-biphenyl]-3-yl-5-chloro-2(1H)-pyrimidinone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Bobcat339 is a potent and selective cytosine-based inhibitor of TET enzyme, with IC50s of 33 μM and 73 μM for TET1 and TET2, respectively. Bobcat339 is useful to the field of epigenetics and serves as a starting point for new therapeutics that target DNA methylation and gene transcription

Specifications

Sinónimos

4-Amino-1-[1, 1'-biphenyl]-3-yl-5-chloro-2(1H)-pyrimidinone

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Bobcat339 is a selective cytosine-based inhibitor of ten-eleven translocation methylcytosine dioxygenase (TET) (IC50 values are 33 and 73 μM for TET1 and TET2, respectively). Bobcat339 reduces DNA 5-hydroxymethylcytosine (5hmC) levels in cells without inh

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.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CC(=CC=C2)N3C=C(C(=NC3=O)N)Cl
• IUPAC Name: 4-amino-5-chloro-1-(3-phenylphenyl)pyrimidin-2-one
• InChIKey: QMGYGOOYCNTEQO-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClN3O/c17-14-10-20(16(21)19-15(14)18)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H,(H2,18,19,21)
• Isómeros SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)N3C=C(C(=NC3=O)N)Cl
• Peso molecular: 297.74
• Reaxy-Rn: 34167418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34167418&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Pyrimidones Imidolactams Hydropyrimidines Benzene and substituted derivatives Heteroaromatic compounds Organic carbonic acids and derivatives Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Carboximidamides Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Halopyrimidine - Imidolactam - Benzenoid - 1,2-dihydropyrimidine - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl chloride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)

Discover Target: DNMT3A

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

TET2 Tchem Methylcytosine dioxygenase TET2 (57 Activities)

Discover Target: TET2

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO: 2 mg/mL, clear
• Peso molecular: 297.740 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 297.067 Da
• Monoisotopic Mass: 297.067 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 468.000
• 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