PF-03654746 - Moligand™, ≥98% , Histamine H3 receptor antagonist, CAS No.935840-31-6, Histamine H3 receptor antagonist

CAS: 935840-31-6 Cat. No.: P612723 Molecular Weight: 322.39 PubChem CID: 16119086

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide | G3QE979K1X

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PF-03654746 is a potent and selective histamine H3 receptor antagonist with high brain penetration. PF-03654746 reduces allergen-induced nasal symptoms, might be a novel therapeutic strategy to further explore allergic rhinitis. PF-03654746 improves cognitive efficacy and disease-modifying effects in Alzheimer's disease (AD)

Specifications

Synonyms

N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide | G3QE979K1X

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Histamine H3 receptor antagonist

Purity

≥98%

Product Properties

• ALogP: 2.5

Names and Identifiers

• Pubchem Sid: 528766591
• Canonical Smiles: CCNC(=O)C1CC(C1)(C2=CC(=C(C=C2)CN3CCCC3)F)F
• IUPAC Name: N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
• InChIKey: SXMBKHYDZOCBMT-UHFFFAOYSA-N
• INCHI: 1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)
• Isomeric SMILES: CCNC(=O)C1CC(C1)(C2=CC(=C(C=C2)CN3CCCC3)F)F
• Alternate CAS: 935840-31-6
• PubChem CID: 16119086
• MeSH Entry Terms: N-ethyl-3-fluoro-3-(3-fluoro-4-(pyrrolidinylmethyl)phenyl)cyclobutanecarboxamide;PF 03654746;PF-03654746;PF03654746
• Molecular Weight: 322.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Fluorobenzenes Aralkylamines N-alkylpyrrolidines Aryl fluorides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organonitrogen compound - Amine - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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 (6 Activities)

Discover Target: HRH3

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

HRH3 Tclin Histamine H3 receptor (10389 Activities)

Discover Target: HRH3

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

Caco-2 (12174 Activities)

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

Liver microsomes (16955 Activities)

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

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

Rattus norvegicus (775804 Activities)

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

MDCK (10148 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 322.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 322.186 Da
• Monoisotopic Mass: 322.186 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 419.000
• 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