GSK1521498 - Moligand™ , Mu opioid receptor antagonist, CAS No.G610690, Mu opioid receptor antagonist

CAS: G610690 Cat. No.: G610690 PubChem CID: 24737629

GRADE & PURITY Moligand™

Synonyms

W0UTB622GK | P14962 | SCHEMBL15796607 | GSK-1521498B | GSK1521498 | GSK-1521498 | GSK1521498 (free base) | Q27292156 | SCHEMBL1785572 | N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine | [1,1'-Biphenyl]-4-met

Storage

Room temperature

Specifications

Synonyms

W0UTB622GK | P14962 | SCHEMBL15796607 | GSK-1521498B | GSK1521498 | GSK-1521498 | GSK1521498 (free base) | Q27292156 | SCHEMBL1785572 | N-[[2, 6-difluoro-4-[3-(1H-1, 2, 4-triazol-5-yl)phenyl]phenyl]methyl]-2, 3-dihydro-1H-inden-2-amine | [1, 1'-Biphenyl]-4-met

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Mu opioid receptor antagonist

Names and Identifiers

• Canonical Smiles: Fc1cc(cc(c1CNC1Cc2c(C1)cccc2)F)c1cccc(c1)c1ncn[nH]1
• InChIKey: WIEDUMBCZQRGSY-UHFFFAOYSA-N
• INCHI: 1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)
• Isomeric SMILES: C1C(CC2=CC=CC=C21)NCC3=C(C=C(C=C3F)C4=CC(=CC=C4)C5=NC=NN5)F
• PubChem CID: 24737629

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyl-1,2,4-triazoles Indanes Phenylmethylamines Benzylamines Fluorobenzenes Aralkylamines Aryl fluorides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenyltriazole - Phenyl-1,2,4-triazole - Indane - Benzylamine - Phenylmethylamine - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Heteroaromatic compound - Azole - 1,2,4-triazole - Triazole - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Secondary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

OPRM1 Tclin Mu-type opioid receptor (1 Activities)

Discover Target: OPRM1

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

Chemical and Physical Properties

• Molecular Weight: 402.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 402.166 Da
• Monoisotopic Mass: 402.166 Da
• Topological Polar Surface Area: 53.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 537.000
• 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