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 Formule: C₃₆H₃₁F₂N₅O₄S Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Gonadotropin-releasing hormone receptor antagonist

Pureté

≥98%

Propriétés du produit

• ALogP: 6.1

Noms et identifiants

• Pubchem Sid: 528768746
• Sourires canoniques: 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)
• Isomères 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 alternatif: 308831-61-0
• PubChem CID: 3038517
• Termes d'entrée 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
• Poids moléculaire: 667.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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