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 Peso molecular: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Gonadotropin-releasing hormone receptor antagonist

Pureza

≥98%

Propiedades del producto

• ALogP: 6.1

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros 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
• CAS alternativo: 308831-61-0
• PubChem CID: 3038517
• Términos de entrada MeSH: 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
• Peso molecular: 667.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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