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acetohexamide   Click here for help

GtoPdb Ligand ID: 6793

Synonyms: Dymelor®
Approved drug PDB Ligand
acetohexamide is an approved drug (FDA (1964))
Compound class: Synthetic organic
Comment: A sulfonylurea family drug.

acetohexamide 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 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 100.72
Molecular weight 324.11
XLogP 2.96
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=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1
Isomeric SMILES O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1
InChI InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
InChI Key VGZSUPCWNCWDAN-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. US FDA (1964)
IUPAC Name Click here for help
3-(4-acetylbenzenesulfonyl)-1-cyclohexylurea
International Nonproprietary Names Click here for help
INN number INN
1134 acetohexamide
Synonyms Click here for help
Dymelor®
Database Links Click here for help
CAS Registry No. 968-81-0
ChEMBL Ligand CHEMBL1589
DrugBank Ligand DB00414
DrugCentral Ligand 57
GtoPdb PubChem SID 178103399
PubChem CID 1989
RCSB PDB Ligand TF9
Search Google for chemical match using the InChIKey VGZSUPCWNCWDAN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VGZSUPCWNCWDAN
Search PubMed clinical trials acetohexamide
Search PubMed titles acetohexamide
Search PubMed titles/abstracts acetohexamide
UniChem Compound Search for chemical match using the InChIKey VGZSUPCWNCWDAN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VGZSUPCWNCWDAN-UHFFFAOYSA-N
Wikipedia Acetohexamide

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Links are provided in return for sponsorship, used to fund improvements to this database. The sponsorship account is managed and audited by the University of Edinburgh, a charitable body registered in Scotland, SC005336. If you are interested in sponsoring the database, please contact us.

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MedChemExpress
Acetohexamide (links to external site)
Cat. No. HY-B0881