amidephrine   Click here for help

GtoPdb Ligand ID: 514

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 86.81
Molecular weight 244.09
XLogP 0.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CNCC(c1cccc(c1)NS(=O)(=O)C)O
Isomeric SMILES CNCC(c1cccc(c1)NS(=O)(=O)C)O
InChI InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3
InChI Key ZHOWHMXTJFZXRB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-(1-hydroxy-2-methylaminoethyl)phenyl]methanesulfonamide
International Nonproprietary Names Click here for help
INN number INN
1751 amidefrine mesilate
Database Links Click here for help
BindingDB Ligand 50027070
CAS Registry No. 37571-84-9 (source: Scifinder)
ChEMBL Ligand CHEMBL146408
DrugCentral Ligand 155
GtoPdb PubChem SID 135649935
PubChem CID 15010
Search Google for chemical match using the InChIKey ZHOWHMXTJFZXRB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZHOWHMXTJFZXRB
Search PubMed clinical trials amidefrine mesilate
Search PubMed titles amidefrine mesilate
Search PubMed titles/abstracts amidefrine mesilate
Search UniChem for chemical match using the InChIKey ZHOWHMXTJFZXRB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZHOWHMXTJFZXRB
Wikipedia Amidephrine