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 분자식: C₃₂H₃₀F₅N₃O₅ 분자량: 631.59 EC 번호: 824-769-4 PubChem CID: 11250647

등급 & 순도 Moligand™, ≥95%

Synonyms

(R)-Elagolix | NBI-56418

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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

사양

동의어

(R)-Elagolix | NBI-56418

사양 및 순도

Moligand™, ≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Gonadotropin-releasing hormone receptor antagonist

순수함

≥95%

제품 특성

ALogP

2.6

이름과 식별자

Pubchem Sid

528770968

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528770968

정식 스마일

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

이성체 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

대체 CAS

834153-87-6

PubChem CID

11250647

MeSH 용어

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

분자량

631.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 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
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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