BMS-309403 - Moligand™, ≥98% , CAS No.300657-03-8

CAS: 300657-03-8 Cat. No.: E192613 Fórmula: C₃₁H₂₆N₂O₃ Peso molecular: 474.55

GRAU & PUREZA Moligand™, ≥98%

Synonyms

2-[3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetic acid | 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid

Storage

Protegido da luz, conservar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

Descrição do produto：

O BMS-309403 é um inibidor potente, oralmente ativo e seletivo da proteína de ligação a ácidos graxos de adipócitos (também conhecido como FABP4, aP2) com Kis de <2, 250 e 350 nM para FABP4, FABP3 e FABP5, respetivamente. O BMS-309403 interage com a bolsa de ligação de ácidos gordos no interior da proteína e inibe competitivamente a ligação de ácidos gordos endógenos. O BMS-309403 melhora a função endotelial em camundongos deficientes em apolipoproteína E e em células endoteliais humanas em cultura；

Especificações

Sinónimos

2-[3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetic acid | 2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

O BMS-309403 é um inibidor potente, oralmente ativo e seletivo da proteína de ligação aos ácidos gordos dos adipócitos (também conhecida como FABP4, aP2) com Kis de <2, 250 e 350 nM para FABP4, FABP3 e FABP5, respetivamente. O BMS-309403 interage com a pr

Condições de armazenamento de armazenamento

Protegido da luz, conservar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Grau

Moligand™

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504768045

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768045

Sorrisos canónicos

CCC1=C(C(=NN1C2=CC=CC=C2C3=CC(=CC=C3)OCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5

IUPAC Name

2-[3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetic acid

InChIKey

SJRVJRYZAQYCEE-UHFFFAOYSA-N

INCHI

1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)

SMILES isoméricas

CCC1=C(C(=NN1C2=CC=CC=C2C3=CC(=CC=C3)OCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5

Peso molecular

474.55

Reaxy-Rn

11119107

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11119107&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylpyrazoles Phenoxyacetic acid derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenoxyacetate - Phenylpyrazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: 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: 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

Alvos associados (humanos)

FABP3 Tchem Fatty acid-binding protein, heart (1 Activities)

Discover Target: FABP3

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

FABP4 Tchem Fatty acid-binding protein, adipocyte (7 Activities)

Discover Target: FABP4

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

FABP5 Tchem Fatty acid-binding protein 5 (1 Activities)

Discover Target: FABP5

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

FABP4 Tchem Fatty acid binding protein adipocyte (764 Activities)

Discover Target: FABP4

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

FABP3 Tchem Fatty acid binding protein muscle (214 Activities)

Discover Target: FABP3

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

FABP5 Tchem Fatty acid binding protein epidermal (323 Activities)

Discover Target: FABP5

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

THP-1 (11052 Activities)

Explore this target

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

APOA1 Tbio Apolipoprotein A-I (2 Activities)

Discover Target: APOA1

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

3T3-L1 (3664 Activities)

Explore this target

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

RAW264.7 (28094 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

Fabp4 Fatty acid-binding protein, adipocyte (36 Activities)

Discover Target: Fabp4

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 47.45, Max Conc. mM: 100
• Sensibilidade: light sensitive
• Peso molecular: 474.500 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 474.194 Da
• Monoisotopic Mass: 474.194 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 689.000
• 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