BMS-986122 - Moligand™, ≥98% , Allosteric modulator of μ receptor, CAS No.313669-88-4, Allosteric modulator of μ receptor

CAS: 313669-88-4 Cat. No.: B608148 Formula: C₁₆H₁₅BrClNO₃S₂ Molecular Weight: 448.78 EC Number: 806-217-4 PubChem CID: 4644453

GRADE & PURITY Moligand™, ≥98%

Synonyms

EU-0051318 | Q27075382 | BMS 986122 | BMS986122 | BMS-986122 | 2-(3-bromo-4-methoxyphenyl)-3-[(4-chlorophenyl)sulfonyl]-1,3-thiazolidine | 2-(3-bromo-4-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine | AKOS022013213 | STK754191 | 2-(3-bromo-4-m

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EU-0051318 | Q27075382 | BMS 986122 | BMS986122 | BMS-986122 | 2-(3-bromo-4-methoxyphenyl)-3-[(4-chlorophenyl)sulfonyl]-1,3-thiazolidine | 2-(3-bromo-4-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine | AKOS022013213 | STK754191 | 2-(3-bromo-4-m

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of μ receptor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528763486
• Canonical Smiles: COC1=C(C=C(C=C1)C2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)Cl)Br
• IUPAC Name: 2-(3-bromo-4-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
• InChIKey: PNGJPVDGZNPZHY-UHFFFAOYSA-N
• INCHI: 1S/C16H15BrClNO3S2/c1-22-15-7-2-11(10-14(15)17)16-19(8-9-23-16)24(20,21)13-5-3-12(18)4-6-13/h2-7,10,16H,8-9H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)Cl)Br
• WGK Germany: 3
• PubChem CID: 4644453
• Molecular Weight: 448.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Bromobenzenes Organosulfonamides Aryl bromides Aryl chlorides Thiazolidines Sulfonyls Azacyclic compounds Dialkylthioethers Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Chlorobenzene - Halobenzene - Organosulfonic acid amide - Aryl chloride - Aryl halide - Aryl bromide - Thiazolidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Thioether - Azacycle - Organoheterocyclic compound - Dialkylthioether - Ether - Organic oxide - Organohalogen compound - Organobromide - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to 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

Associated Targets(Human)

OPRM1 Tclin Mu-type opioid receptor (2 Activities)

Discover Target: OPRM1

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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (222.83 mM; Need ultrasonic)
• Molecular Weight: 448.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 446.937 Da
• Monoisotopic Mass: 446.937 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1