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mephentermine   Click here for help

GtoPdb Ligand ID: 7222

Synonyms: mephentermine sodium | mephentermine sulfate | Wyamine Sulfate®
Approved drug
mephentermine is an approved drug
Compound class: Synthetic organic
Comment: Mephentermine is a cardiac stimulant, but it does not belong to the cardiac glycosides drug family.
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 1
Rotatable bonds 3
Topological polar surface area 12.03
Molecular weight 163.14
XLogP 2.57
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 CNC(Cc1ccccc1)(C)C
Isomeric SMILES CNC(Cc1ccccc1)(C)C
InChI InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
InChI Key RXQCGGRTAILOIN-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
methyl(2-methyl-1-phenylpropan-2-yl)amine
International Nonproprietary Names Click here for help
INN number INN
495 mephentermine
Synonyms Click here for help
mephentermine sodium | mephentermine sulfate | Wyamine Sulfate®
Database Links Click here for help
CAS Registry No. 100-92-5
ChEMBL Ligand CHEMBL1201234
DrugBank Ligand DB01365
DrugCentral Ligand 1694
GtoPdb PubChem SID 178103796
PubChem CID 3677
Search Google for chemical match using the InChIKey RXQCGGRTAILOIN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RXQCGGRTAILOIN
Search PubMed clinical trials mephentermine
Search PubMed titles mephentermine
Search PubMed titles/abstracts mephentermine
UniChem Compound Search for chemical match using the InChIKey RXQCGGRTAILOIN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RXQCGGRTAILOIN-UHFFFAOYSA-N
Wikipedia Mephentermine