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

CAS: 1776115-10-6 Cat. No.: B412970 Formule: C₃₀H₃₁BrO₄ Poids moléculaire: 535.47

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

MODULATOR

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528763488
• Sourires canoniques: 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
• Isomères SMILES: 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
• Poids moléculaire: 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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMF: 1mg/mL,DMF:PBS (pH 7.2) (1:2): 0.3mg/mL,DMSO: slightly soluble,Ethanol: slightly soluble
• Poids moléculaire: 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