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

CAS: 1005402-19-6 Cat. No.: I648925 Molecular Weight: 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

Overview

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

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Histamine H3 receptor antagonist

Purity

≥98%

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C3=NNC(=O)C=C3
• Alternate CAS: 1005398-61-7
• PubChem CID: 25070031
• Molecular Weight: 313.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (159.55 mM; Need ultrasonic)
• Molecular Weight: 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