alcaftadine   Click here for help

GtoPdb Ligand ID: 7587

Synonyms: Lastacaft® | R-89674
Approved drug Immunopharmacology Ligand
alcaftadine is an approved drug (FDA (2010))
Compound class: Synthetic organic
Comment: Alcaftadine is an antihistamine drug.

alcaftadine is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 38.13
Molecular weight 307.17
XLogP 2.45
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES O=Cc1cnc2n1CCc1c(C2=C2CCN(CC2)C)cccc1
Isomeric SMILES O=Cc1cnc2n1CCc1c(C2=C2CCN(CC2)C)cccc1
InChI InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
InChI Key MWTBKTRZPHJQLH-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2010))
Approved drug? Yes. FDA (2010)
IUPAC Name Click here for help
11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,3-b][3]benzazepine-3-carbaldehyde
International Nonproprietary Names Click here for help
INN number INN
8707 alcaftadine
Synonyms Click here for help
Lastacaft® | R-89674
Database Links Click here for help
CAS Registry No. 147084-10-4
ChEMBL Ligand CHEMBL1201747
DrugBank Ligand DB06766
DrugCentral Ligand 4165
GtoPdb PubChem SID 223365922
PubChem CID 19371515
Search Google for chemical match using the InChIKey MWTBKTRZPHJQLH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MWTBKTRZPHJQLH
Search PubMed clinical trials alcaftadine
Search PubMed titles alcaftadine
Search PubMed titles/abstracts alcaftadine
UniChem Compound Search for chemical match using the InChIKey MWTBKTRZPHJQLH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MWTBKTRZPHJQLH-UHFFFAOYSA-N
Wikipedia Alcaftadine

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MedChemExpress
Alcaftadine (links to external site)
Cat. No. HY-17039