GSK-2881078 - Moligand™, ≥98% , Agonist of Androgen receptor, CAS No.1539314-06-1, Agonist of Androgen receptor

CAS: 1539314-06-1 Cat. No.: G412293 Molecular Weight: 330.33 EC Number: 855-390-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

1H-Indole-5-carbonitrile, 1-((1R)-1-methyl-2-(methylsulfonyl)ethyl)-4-(trifluoromethyl)- | MS-24958 | GSK'078 | DTXSID701337261 | 1-[(2R)-1-methanesulfonylpropan-2-yl]-4-(trifluoromethyl)-1H-indole-5-carbonitrile | GSK 2881078 | SCHEMBL15421613 | UNII-47M

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1H-Indole-5-carbonitrile, 1-((1R)-1-methyl-2-(methylsulfonyl)ethyl)-4-(trifluoromethyl)- | MS-24958 | GSK'078 | DTXSID701337261 | 1-[(2R)-1-methanesulfonylpropan-2-yl]-4-(trifluoromethyl)-1H-indole-5-carbonitrile | GSK 2881078 | SCHEMBL15421613 | UNII-47M

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

GSK 2881078 is a nonsteroidal selective modulator of androgen receptor that is potentially used for the treatment of cachexia.

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

AGONIST

Mechanism of action

Agonist of Androgen receptor

Purity

≥98%

Product Properties

• ALogP: 3.126
• hba_count: 2
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504772505
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772505
• Canonical Smiles: CC(CS(=O)(=O)C)N1C=CC2=C1C=CC(=C2C(F)(F)F)C#N
• IUPAC Name: 1-[(2R)-1-methylsulfonylpropan-2-yl]-4-(trifluoromethyl)indole-5-carbonitrile
• InChIKey: SKDVMPZQJMZEAC-SECBINFHSA-N
• INCHI: 1S/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3/t9-/m1/s1
• Isomeric SMILES: C[C@H](CS(=O)(=O)C)N1C=CC2=C1C=CC(=C2C(F)(F)F)C#N
• Molecular Weight: 330.33
• Reaxy-Rn: 26558453
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26558453&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Substituted pyrroles Benzenoids Sulfones Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Substituted pyrrole - Benzenoid - Pyrrole - Sulfone - Sulfonyl - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Cyanide - Alkyl halide - Organic oxygen compound - Alkyl fluoride - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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)

AR Tclin Androgen receptor (0 Activities)

Discover Target: AR

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 66 mg/mL (199.8 mM); Ethanol: 50 mg/mL (151.36 mM); Water: ˂1 mg/mL
• DMSO(mg / mL) Max Solubility: 66
• DMSO(mM) Max Solubility: 199.8001998002
• Water(mg / mL) Max Solubility: ˂1
• Molecular Weight: 330.330 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 330.065 Da
• Monoisotopic Mass: 330.065 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 561.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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