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

CAS: 1433497-19-8 Cat. No.: L287287 Summenformel: C₃₆H₄₂N₄O₃ Molekulargewicht: 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

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

LY2955303 ist ein potenter und selektiver Antagonist des Retinsäure-Rezeptors γ (RARγ) mit einem Ki-Wert von 1,09 nM

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Hochaffiner und selektiver RARγ-Antagonist (Kivalenzwerte sind 1,1 nM, >1,7 μM und >2,9 μM für RARγ, RARα bzw. RARβ). Zeigt analgetische Wirksamkeit in einem Mausmodell für osteoarthritisähnliche Gelenkschmerzen.

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

ANTAGONIST

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

528765322

Kanonisches Lächeln

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)

Isomere 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

Molekulargewicht

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
    • Klasse Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 11.57, Max Conc. mM: 20
• Molekulargewicht: 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