Alcaftadine

Common Name

Alcaftadine Description

Alcaftadine is only found in individuals that have used or taken this drug. It is a H1 histamine receptor antagonist indicated for the prevention of itching associated with allergic conjunctivitis. This drug was approved in Jliy 2010.Alcaftadine is a H1 histamine receptor antagonist and inhibitor of the release of histamine from mast cells. Decreased chemotaxis and inhibition of eosinophil activation has also been demonstrated. Structure

Synonyms

Value Source AlcaftadinaChEBI AlcaftadinumChEBI LastacaftChEBI

Chemical Formlia

C₁₉H₂₁N₃O Average Molecliar Weight

307.3895 Monoisotopic Molecliar Weight

307.168462309 IUPAC Name

2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,5,10,12-pentaene-6-carbaldehyde Traditional Name

alcaftadine CAS Registry Number

147084-10-4 SMILES

InChI Identifier

InChI Key

MWTBKTRZPHJQLH-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Benzazepines Direct Parent

Benzazepines Alternative Parents

Carbonylimidazoles

Azepines

Aryl-aldehydes

Piperidines

N-substituted imidazoles

Benzenoids

Heteroaromatic compounds

Trialkylamines

Azacyclic compounds

Organopnictogen compounds

Organic oxides

Hydrocarbon derivatives

Substituents

Benzazepine

Azepine

Imidazole-4-carbonyl group

Aryl-aldehyde

N-substituted imidazole

Piperidine

Benzenoid

Imidazole

Azole

Heteroaromatic compound

Tertiary aliphatic amine

Tertiary amine

Azacycle

Organic oxide

Amine

Organooxygen compound

Organonitrogen compound

Aldehyde

Organopnictogen compound

Organic oxygen compound

Organic nitrogen compound

Hydrocarbon derivative

Aromatic heteropolycyclic compound

Molecliar Framework

Aromatic heteropolycyclic compounds External Descriptors

piperidines (CHEBI:71023 )

tertiary amino compound (CHEBI:71023 )

aldehyde (CHEBI:71023 )

imidazobenzazepine (CHEBI:71023 )

Ontology Status

Expected but not Quantified Origin

Drug

Biofunction

Histamine H1 Antagonists

Topical

Application

Pharmaceutical

Cellliar locations

Membrane

Physical Properties State

Solid Experimental Properties

Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

Predicted Properties

Property Value Source Water Solubility0.33 mg/mLALOGPS logP2.09ALOGPS logP2.17ChemAxon logS-3ALOGPS pKa (Strongest Basic)7.16ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area38.13 ŲChemAxon Rotatable Bond Count1ChemAxon Refractivity102.88 m³·mol^-1ChemAxon Polarizability34.68 ųChemAxon Number of Rings4ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

Spectra Spectra

Spectrum Type Description Splash Key Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

Biological Properties Cellliar Locations

Membrane

Biofluid Locations

Blood

Urine

Tissue Location

Not Available Pathways

Not Available Normal Concentrations

Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB06766

21059682

details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB06766

21059682

details

Abnormal Concentrations

Not Available Associated Disorders and Diseases Disease References

None Associated OMIM IDs

None External Links DrugBank ID

DB06766 DrugBank Metabolite ID

Not Available Phenol Explorer Compound ID

Not Available Phenol Explorer Metabolite ID

Not Available FoodDB ID

Not Available KNApSAcK ID

Not Available Chemspider ID

14201635 KEGG Compound ID

Not Available BioCyc ID

Not Available BiGG ID

Not Available Wikipedia Link

Not Available NuGOwiki Link

HMDB15670 Metagene Link

HMDB15670 METLIN ID

Not Available PubChem Compound

19371515 PDB ID

Not Available ChEBI ID

775698

Product: Diclofenac (diethylamine)

References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References

1. Simons FE, Simons KJ: Histamine and H1-antihistamines: celebrating a century of progress. J Allergy Clin Immunol. 2011 Dec;128(6):1139-1150.e4. doi: 10.1016/j.jaci.2011.09.005. Epub 2011 Oct 27. [PubMed:22035879 ]
2. Hussar DA, Samuel J: Vilazodone hydrochloride, linagliptin, and alcaftadine. J Am Pharm Assoc (2003). 2011 Jul-Aug;51(4):557-9. doi: 10.1331/JAPhA.2011.11534. [PubMed:21752782 ]
3. Mahvan TD, Buckley WA, Hornecker JR: Alcaftadine for the prevention of itching associated with allergic conjunctivitis. Ann Pharmacother. 2012 Jul-Aug;46(7-8):1025-32. doi: 10.1345/aph.1Q755. Epub 2012 Jul 17. [PubMed:22811343 ]

Enzymes

General function:

Involved in G-protein coupled receptor protein signaling pathway

Specific function:

In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system

Gene Name:

HRH1

Uniprot ID:

P35367

Molecular weight:

55783.6

PMID: 24158904

Last updated on

Reverse transcriptase

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