pemirolast   Click here for help

GtoPdb Ligand ID: 7329

Synonyms: Alamast® | Alegysal® | BMY-26517
Approved drug
pemirolast is an approved drug (FDA (1999))
Compound class: Synthetic organic
Comment: Pemirolast is an antihistamine.
Marketed formulations may contain pemirolast potassium salt (PubChem CID 443866).
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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Click here for structure editor
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 5
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 88.83
Molecular weight 228.08
XLogP 1.81
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 Cc1cccn2c1ncc(c2=O)c1n[nH]nn1
Isomeric SMILES Cc1cccn2c1ncc(c2=O)c1n[nH]nn1
InChI InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)
InChI Key HIANJWSAHKJQTH-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 (1999)
IUPAC Name Click here for help
9-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
International Nonproprietary Names Click here for help
INN number INN
6449 pemirolast
Synonyms Click here for help
Alamast® | Alegysal® | BMY-26517
Database Links Click here for help
BitterDB Ligand 938
CAS Registry No. 69372-19-6
ChEMBL Ligand CHEMBL1201198
DrugBank Ligand DB00885
DrugCentral Ligand 2074
GtoPdb PubChem SID 178103901
PubChem CID 57697
Search Google for chemical match using the InChIKey HIANJWSAHKJQTH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HIANJWSAHKJQTH
Search PubMed clinical trials pemirolast
Search PubMed titles pemirolast
Search PubMed titles/abstracts pemirolast
UniChem Compound Search for chemical match using the InChIKey HIANJWSAHKJQTH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HIANJWSAHKJQTH-UHFFFAOYSA-N
Wikipedia Pemirolast