ISOETHARINE


Synonyms	Dilabron Etyprenaline Isoetarine Isoetharine Neoisuprel WIN 3406 WIN-3046 WIN-3406 WIN3406
Status
Molecule Category	UNKNOWN
UNII	YV0SN3276Q
EPA CompTox	DTXSID9048560


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	HUYWAWARQUIQLE-UHFFFAOYSA-N
Smiles	CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
InChI	InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H21NO3
Molecular Weight	239.31
AlogP	1.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	72.72
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	17.0

Related Entries

Cross References

Resources	Reference
ChEBI	6005
ChEMBL	CHEMBL1201213
DrugBank	DB00221
DrugCentral	1491
FDA SRS	YV0SN3276Q
Human Metabolome Database	HMDB0014366
Guide to Pharmacology	7205
KEGG	C07053
PharmGKB	PA450103
PubChem	71466
SureChEMBL	SCHEMBL56515

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).