rilmenidine   Click here for help

GtoPdb Ligand ID: 13356

Synonyms: Albarel® | S-3341 | S-3341-3 | S3341
Approved drug
rilmenidine is an approved drug
Compound class: Synthetic organic
Comment: Rilmenidine is an oxazoline compound, that is reported to exhibit selectivity for I1 imidazoline receptors (binding sites) compared to cerebral α2-adrenoceptors [1-3].

rilmenidine 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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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 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 33.62
Molecular weight 180.25
XLogP 1.65
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 C1CC1C(C2CC2)NC3=NCCO3
Isomeric SMILES C1CC1C(C2CC2)NC3=NCCO3
InChI InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)
InChI Key CQXADFVORZEARL-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
N-(dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine
International Nonproprietary Names Click here for help
INN number INN
5846 rilmenidine
Synonyms Click here for help
Albarel® | S-3341 | S-3341-3 | S3341
Database Links Click here for help
BindingDB Ligand 50070328
CAS Registry No. 54187-04-1 (source: PubChem)
ChEMBL Ligand CHEMBL289480
DrugBank Ligand DB11738
GtoPdb PubChem SID 496703326
PubChem CID 68712
Search Google for chemical match using the InChIKey CQXADFVORZEARL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CQXADFVORZEARL
Search PubMed clinical trials rilmenidine
Search PubMed titles rilmenidine
Search PubMed titles/abstracts rilmenidine
UniChem Compound Search for chemical match using the InChIKey CQXADFVORZEARL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CQXADFVORZEARL-UHFFFAOYSA-N

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MedChemExpress
Rilmenidine (links to external site)
Cat. No. HY-100490