methixene   Click here for help

GtoPdb Ligand ID: 7232

Synonyms: metixene | SJ-1977 | Trest®
Approved drug
methixene is an approved drug
Compound class: Synthetic organic
Comment: Methixene is an antihistamine drug, with anticholinergic activity. There is no information regarding approval for clinical use of this drug on the US FDA website. Other national approval agencies may have granted marketing authorisation.
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 1
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 28.54
Molecular weight 309.16
XLogP 4.69
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 CN1CCCC(C1)CC1c2ccccc2Sc2c1cccc2
Isomeric SMILES CN1CCCC(C1)CC1c2ccccc2Sc2c1cccc2
InChI InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
InChI Key MJFJKKXQDNNUJF-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
IUPAC Name Click here for help
1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
International Nonproprietary Names Click here for help
INN number INN
1739 pimethixene
Synonyms Click here for help
metixene | SJ-1977 | Trest®
Database Links Click here for help
ChEMBL Ligand CHEMBL1201342
DrugBank Ligand DB00340
DrugCentral Ligand 1780
GtoPdb PubChem SID 178103806
PubChem CID 4167
Search Google for chemical match using the InChIKey MJFJKKXQDNNUJF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MJFJKKXQDNNUJF
Search PubMed clinical trials pimethixene
Search PubMed titles pimethixene
Search PubMed titles/abstracts pimethixene
UniChem Compound Search for chemical match using the InChIKey MJFJKKXQDNNUJF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MJFJKKXQDNNUJF-UHFFFAOYSA-N
Wikipedia Metixine