tifluadom - Moligand™ , Agonist of κ receptor, CAS No.83386-35-0, Agonist of κ receptor

CAS: 83386-35-0 Cat. No.: T614448 Numéro CE: 280-380-4 PubChem CID: 115208

QUALITÉ & PURETÉ Moligand™

Synonyms

N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide | TF8X866L0I | ZINC00967961 | L024032 | Tifluadom (INN) | AKOS025401716 | GTPL1667 | Quercetin 3, 5, 7, 3', 4'-pentamethylether | BDBM50049805 | N-((5-(2-Flu

Storage

Room temperature

Spécifications

Synonymes

N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide | TF8X866L0I | ZINC00967961 | L024032 | Tifluadom (INN) | AKOS025401716 | GTPL1667 | Quercetin 3, 5, 7, 3', 4'-pentamethylether | BDBM50049805 | N-((5-(2-Flu

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

Agonist of κ receptor

Noms et identifiants

Sourires canoniques

CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4

IUPAC Name

N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide

InChIKey

NPGABYHTDVGGJK-UHFFFAOYSA-N

INCHI

1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)

Isomères SMILES

CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4

CAS alternatif

83386-35-0

PubChem CID

115208

Termes d'entrée MeSH

1-methyl-2-(3-thienylcarbonyl)aminomethyl-5-(2-fluorophenyl)-H-2,3-dihydro-1,4-benzodiazepine;KC 5103;KC 5911;KC 6128;KC-5911;KC-6128;KC5103;tifluadom;titfluadom

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Dialkylarylamines Fluorobenzenes Aryl fluorides Thiophenes Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Ketimine - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Carboximidic acid - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Imine - Amine - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• External Descriptors: benzodiazepine

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

Cibles associées (humaines)

OPRK1 Tclin Kappa-type opioid receptor (2 Activities)

Discover Target: OPRK1

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

CCKBR Tclin Cholecystokinin B receptor (3550 Activities)

Discover Target: CCKBR

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

Cibles associées (non humaines)

Cckar Cholecystokinin A receptor (90 Activities)

Discover Target: Cckar

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 393.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 393.131 Da
• Monoisotopic Mass: 393.131 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 586.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 83386-35-0. InChIKey NPGABYHTDVGGJK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.