LY 2955303 - ≥98%(HPLC) , CAS No.1433497-19-8

CAS: 1433497-19-8 Cat. No.: L287287 Peso molecular: 578.74

GRADE & PURITY ≥98%

Synonyms

4-[5-[3,5-bis(1,1-Dimethylethyl)phenyl]-1-[4-[(4-methyl-1-piperazinyl)carbonyl]phenyl]-1H-pyrazol-3-yl]-benzoi acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

LY2955303 is a potent and selective antagonist of retinoic acid receptor γ (RARγ) with a Ki value of 1.09 nM

Specifications

Sinónimos

4-[5-[3, 5-bis(1, 1-Dimethylethyl)phenyl]-1-[4-[(4-methyl-1-piperazinyl)carbonyl]phenyl]-1H-pyrazol-3-yl]-benzoi acid

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

High affinity and selective RARγ antagonist (Kivalues are 1.1 nM, >1.7 μM and >2.9 μM for RARγ, RARα and RARβ respectively). Displays analgesic efficacy in a mouse model of osteoarthritis-like joint pain.

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%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC(=CC(=C1)C2=CC(=NN2C3=CC=C(C=C3)C(=O)N4CCN(CC4)C)C5=CC=C(C=C5)C(=O)O)C(C)(C)C
• IUPAC Name: 4-[5-(3,5-ditert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid
• InChIKey: YVXYHNKIOFSFMZ-UHFFFAOYSA-N
• INCHI: 1S/C36H42N4O3/c1-35(2,3)28-20-27(21-29(22-28)36(4,5)6)32-23-31(24-8-10-26(11-9-24)34(42)43)37-40(32)30-14-12-25(13-15-30)33(41)39-18-16-38(7)17-19-39/h8-15,20-23H,16-19H2,1-7H3,(H,42,43)
• Isómeros SMILES: CC(C)(C)C1=CC(=CC(=C1)C2=CC(=NN2C3=CC=C(C=C3)C(=O)N4CCN(CC4)C)C5=CC=C(C=C5)C(=O)O)C(C)(C)C
• Peso molecular: 578.74
• Reaxy-Rn: 23631738
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23631738&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Phenylpropanes Benzoic acids Benzamides Benzoyl derivatives N-methylpiperazines Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzamide - Benzoic acid or derivatives - Benzoic acid - Phenylpropane - Benzoyl - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Piperazine - Monocyclic benzene moiety - 1,4-diazinane - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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)

RARA Tclin Retinoic acid receptor alpha (1324 Activities)

Discover Target: RARA

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

RARG Tclin Retinoic acid receptor gamma (1154 Activities)

Discover Target: RARG

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

RARB Tclin Retinoic acid receptor beta (1232 Activities)

Discover Target: RARB

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

RARA Tclin Retinoic acid receptor alpha/Retinoid X receptor alpha (28 Activities)

Discover Target: RARA

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

RARB Tclin Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (11 Activities)

Discover Target: RARB

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

RARG Tclin Retinoic acid receptor RXR-alpha/gamma (11 Activities)

Discover Target: RARG

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

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: 11.57, Max Conc. mM: 20
• Peso molecular: 578.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 578.326 Da
• Monoisotopic Mass: 578.326 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 927.000
• 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