[³H]NBI-49202 - Moligand™ , Antagonist of GnRH 1 receptor, CAS No.H614180, Antagonist of GnRH 1 receptor

CAS: H614180 Cat. No.: H614180

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of GnRH 1 receptor

Names and Identifiers

• Canonical Smiles: COc1cccc(c1F)c1c(=O)n(C[C@@H](c2ccccc2)N)c(=O)n(c1C)Cc1c(F)cccc1F
• IUPAC Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
• InChIKey: CJUWBZDJMYYRDG-QFIPXVFZSA-N
• INCHI: 1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1
• Isomeric SMILES: CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C[C@H](C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F
• Reaxy-Rn: 10043836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10043836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes Pyrimidones Alkyl aryl ethers Aralkylamines Fluorobenzenes Hydropyrimidines Aryl fluorides Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Pyrimidone - Aralkylamine - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Ether - Organohalogen compound - Primary aliphatic amine - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Primary amine - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

GNRHR Tclin Gonadotropin-releasing hormone receptor (2 Activities)

Discover Target: GNRHR

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

Mechanisms of Action