sufugolix - Moligand™, ≥98% , Gonadotropin-releasing hormone receptor antagonist, CAS No.308831-61-0, Gonadotropin-releasing hormone receptor antagonist

CAS: 308831-61-0 Cat. No.: S613748 分子式: C₃₆H₃₁F₂N₅O₄S 分子量: 667.72 PubChem CID: 3038517

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM50122654 | 1-(4-(5-((Benzyl(methyl)amino)methyl)-1-(2,6-difluorobenzyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea | TAK-013 | UCQSBGOFELXYIN-UHFFFAOYSA-N | 1-[4-(5-{[BENZYL(METHYL)AMINO]METHYL}-1-[(2,6-DIFL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Sufugolix (TAK-013) is a highly potent and orally available luteinizing hormone-releasing hormone (LHRH) receptor antagonist with an IC50 of 0.1 nM.

Specifications

同義語

BDBM50122654 | 1-(4-(5-((Benzyl(methyl)amino)methyl)-1-(2,6-difluorobenzyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea | TAK-013 | UCQSBGOFELXYIN-UHFFFAOYSA-N | 1-[4-(5-{[BENZYL(METHYL)AMINO]METHYL}-1-[(2,6-DIFL

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Gonadotropin-releasing hormone receptor antagonist

純度

≥98%

製品の性質

• ALogP: 6.1

名前と識別子

• パブケム・シド: 528768746
• カノニカル・スマイル: CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC
• IUPAC Name: 1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• InChIKey: UCQSBGOFELXYIN-UHFFFAOYSA-N
• INCHI: 1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
• 異性体SMILES: CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC
• 代替CAS番号: 308831-61-0
• PubChem CID: 3038517
• MeSH用語: 5-(N-benzyl-N-methylaminomethyl)-1--(2,6-difluorobenzyl)-6-(4-(3-methoxyureido)phenyl)-3-phenylthieno(2,3-d)pyrimidine-2,4(1H,3H)-dione;TAK 013;TAK013
• 分子量: 667.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Thienopyrimidines Phenylmethylamines Benzylamines Pyrimidones Aralkylamines Fluorobenzenes Aryl fluorides Vinylogous amides Thiophenes Heteroaromatic compounds Ureas Trialkylamines Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Thienopyrimidine - Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - Pyrimidone - Aralkylamine - Aryl fluoride - Aryl halide - Pyrimidine - Thiophene - Vinylogous amide - Heteroaromatic compound - Tertiary amine - Urea - Tertiary aliphatic amine - Lactam - Organoheterocyclic compound - Azacycle - Amine - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

関連ターゲット（人間）

GNRHR Tclin Gonadotropin-releasing hormone receptor (83 Activities)

Discover Target: GNRHR

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

GNRHR Tclin Gonadotropin-releasing hormone receptor (3398 Activities)

Discover Target: GNRHR

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

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

Homo sapiens (32628 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 667.700 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 667.206 Da
• Monoisotopic Mass: 667.206 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1090.000
• 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