chlormezanone   Click here for help

GtoPdb Ligand ID: 7323

Synonyms: chlormethazanone | Fenaprim® | Trancopa®
Approved drug
chlormezanone is an approved drug
Compound class: Synthetic organic
Comment: This is a non-benzodiazepine drug.

chlormezanone 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 4
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 62.83
Molecular weight 273.02
XLogP 1.3
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 CN1C(=O)CCS(=O)(=O)C1c1ccc(cc1)Cl
Isomeric SMILES CN1C(=O)CCS(=O)(=O)C1c1ccc(cc1)Cl
InChI InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3
InChI Key WEQAYVWKMWHEJO-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.
Withdrawn drug? Yes
IUPAC Name Click here for help
2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one
International Nonproprietary Names Click here for help
INN number INN
782 chlormezanone
Synonyms Click here for help
chlormethazanone | Fenaprim® | Trancopa®
Database Links Click here for help
CAS Registry No. 80-77-3
ChEMBL Ligand CHEMBL1200714
DrugBank Ligand DB01178
DrugCentral Ligand 603
GtoPdb PubChem SID 178103895
PubChem CID 2717
Search Google for chemical match using the InChIKey WEQAYVWKMWHEJO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WEQAYVWKMWHEJO
Search PubMed clinical trials chlormezanone
Search PubMed titles chlormezanone
Search PubMed titles/abstracts chlormezanone
UniChem Compound Search for chemical match using the InChIKey WEQAYVWKMWHEJO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WEQAYVWKMWHEJO-UHFFFAOYSA-N
Wikipedia Chlormezanone

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MedChemExpress
Chlormezanone (links to external site)
Cat. No. HY-B0353