Elagolix - Moligand™, ≥95% , Gonadotropin-releasing hormone receptor antagonist, CAS No.834153-87-6, Gonadotropin-releasing hormone receptor antagonist

CAS: 834153-87-6 Cat. No.: E610095 Molecular Weight: 631.59 EC Number: 824-769-4 PubChem CID: 11250647

GRADE & PURITY Moligand™, ≥95%

Synonyms

(R)-Elagolix | NBI-56418

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

lagolix is a highly potent, selective, , short-duration, non-peptide antagonist of the gonadotropin-releasing hormone receptor (GnRHR) (KD = 54 pM).

Specifications

Synonyms

(R)-Elagolix | NBI-56418

Specifications & Purity

Moligand™, ≥95%

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

ANTAGONIST

Mechanism of action

Gonadotropin-releasing hormone receptor antagonist

Purity

≥95%

Product Properties

• ALogP: 2.6

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F
• IUPAC Name: 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• InChIKey: HEAUOKZIVMZVQL-VWLOTQADSA-N
• INCHI: 1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1
• Isomeric SMILES: CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F
• Alternate CAS: 834153-87-6
• PubChem CID: 11250647
• MeSH Entry Terms: elagolix;elagolix sodium;Orilissa;R-(+)-4-(2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl)-1-phenylethylamino)butyrate
• Molecular Weight: 631.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Anisoles Methoxybenzenes Phenoxy compounds Aralkylamines Alkyl aryl ethers Amino fatty acids Fluorobenzenes Pyrimidones Hydropyrimidines Aryl fluorides Heteroaromatic compounds Vinylogous amides Amino acids Lactams Ureas Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Trifluoromethylbenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Amino fatty acid - Halobenzene - Pyrimidone - Fluorobenzene - Aralkylamine - Hydropyrimidine - Aryl fluoride - Pyrimidine - Aryl halide - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Amino acid - Azacycle - Carboxylic acid - Secondary aliphatic amine - Ether - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Amine - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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 (1 Activities)

Discover Target: GNRHR

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 631.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 631.211 Da
• Monoisotopic Mass: 631.211 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1080.000
• 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