BMS-986188 - ≥98% , CAS No.1776115-10-6

CAS: 1776115-10-6 Cat. No.: B412970 Fórmula: C₃₀H₃₁BrO₄ Peso molecular: 535.47

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

BMS-986188 is a positive allosteric modulator (PAM) of δ-opioid receptors with EC50 of 0.05 μM in a β-arrestin recruitment assay.

Specifications

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

BMS-986188 is a positive allosteric modulator (PAM) of δ-opioid receptors with EC50 of 0.05 μM in a β-arrestin recruitment assay.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

MODULATOR

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 528763488
• Sorrisos canónicos: CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)C4=CC=C(C=C4)OCC5=CC=CC=C5Br)C(=O)C1)C
• IUPAC Name: 9-[4-[(2-bromophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• InChIKey: BBCHHZHONQIODT-UHFFFAOYSA-N
• INCHI: 1S/C30H31BrO4/c1-29(2)13-22(32)27-24(15-29)35-25-16-30(3,4)14-23(33)28(25)26(27)18-9-11-20(12-10-18)34-17-19-7-5-6-8-21(19)31/h5-12,26H,13-17H2,1-4H3
• SMILES isoméricas: CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)C4=CC=C(C=C4)OCC5=CC=CC=C5Br)C(=O)C1)C
• Peso molecular: 535.47
• Reaxy-Rn: 28330517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28330517&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Cyclohexenones Bromobenzenes Alkyl aryl ethers Pyrans Aryl bromides Vinylogous esters Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Cyclohexenone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyran - Vinylogous ester - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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)

OPRD1 Tclin Delta-type opioid receptor (1 Activities)

Discover Target: OPRD1

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMF: 1mg/mL,DMF:PBS (pH 7.2) (1:2): 0.3mg/mL,DMSO: slightly soluble,Ethanol: slightly soluble
• Peso molecular: 535.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 534.141 Da
• Monoisotopic Mass: 534.141 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 882.000
• 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