DOPEXAMINE


Synonyms	Dopexamine FPL 60278 FPL-60278
Status
Molecule Category	UNKNOWN
ATC	C01CA14
UNII	398E7Z7JB5
EPA CompTox	DTXSID2048666


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

Structure


InChI Key	RYBJORHCUPVNMB-UHFFFAOYSA-N
Smiles	Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChI	InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H32N2O2
Molecular Weight	356.51
AlogP	3.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	64.52
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	26.0

Related Entries

Cross References

Resources	Reference
ChEBI	135507
ChEMBL	CHEMBL77622
DrugBank	DB12313
DrugCentral	948
FDA SRS	398E7Z7JB5
Human Metabolome Database	HMDB0041882
PubChem	55483
SureChEMBL	SCHEMBL122233
ZINC	ZINC000003798745

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).