Irdabisant - ≥98% , Histamine H3 receptor antagonist, CAS No.1005402-19-6, Histamine H3 receptor antagonist

CAS: 1005402-19-6 Cat. No.: I648925 Peso molecular: 313.39 PubChem CID: 25070031

GRADE & PURITY ≥98%

Synonyms

Irdabisant | IRDABISANT [WHO-DD] | CEP26401 | BDBM50350021 | Irdabisant [USAN:INN] | DTXSID50143375 | 3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one | HY-109968 | 1005402-19-6 | Q27292641 | CHEMBL1813052 | IRDABISANT [USAN] | AT3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Irdabisant (CEP-26401) is a selective, orally active and blood-brain barrier (BBB) penetrant histamine H3 receptor (H3R) inverse agonist/inverse agonist with Ki values of 7.2 nM and 2.0 nM for rat H3R and human H3R, respectively. Irdabisant has relatively low inhibitory activity against hERG current with an IC50 of 13.8 μM. Irdabisant has cognition-enhancing and wake-promoting activities in the rat social recognition model. Irdabisant can be used to research schizophrenia or cognitive impairment

Specifications

Sinónimos

Irdabisant | IRDABISANT [WHO-DD] | CEP26401 | BDBM50350021 | Irdabisant [USAN:INN] | DTXSID50143375 | 3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one | HY-109968 | 1005402-19-6 | Q27292641 | CHEMBL1813052 | IRDABISANT [USAN] | AT3

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Irdabisant (CEP-26401) is a selective, orally active and blood-brain barrier (BBB) penetrant histamine H3 receptor (H3R) inverse agonist/inverse agonist with K i values of 7.2 nM and 2.0 nM for rat H3R and human H3R, respectively. Irdabisant has relativel

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.

Tipo de acción

ANTAGONIST

Mecanismo de acción

Histamine H3 receptor antagonist

Pureza

≥98%

Propiedades del producto

• ALogP: 2.5

Nombres e identificadores

• Sonrisas canónicas: C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C3=NNC(=O)C=C3
• IUPAC Name: 3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
• InChIKey: XUKROCVZGZNGSI-CQSZACIVSA-N
• INCHI: 1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1
• Isómeros SMILES: C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C3=NNC(=O)C=C3
• CAS alternativo: 1005398-61-7
• PubChem CID: 25070031
• Peso molecular: 313.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Phenoxy compounds Phenol ethers Pyridazinones Alkyl aryl ethers N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyridazinone - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrolidine - Lactam - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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)

HRH3 Tclin Histamine H3 receptor (0 Activities)

Discover Target: HRH3

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

HTR3A Tclin 5-hydroxytryptamine receptor 3A (0 Activities)

Discover Target: HTR3A

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

Propiedades químicas y físicas

• Solubilidad: DMSO : 50 mg/mL (159.55 mM; Need ultrasonic)
• Peso molecular: 313.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 313.179 Da
• Monoisotopic Mass: 313.179 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 467.000
• 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