DIPHENYLPYRALINE


Synonyms	Diphenylpyraline
Status
Molecule Category	UNKNOWN
ATC	R06AA07
UNII	33361OE3AV
EPA CompTox	DTXSID3022952


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

Structure


InChI Key	OWQUZNMMYNAXSL-UHFFFAOYSA-N
Smiles	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChI	InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H23NO
Molecular Weight	281.4
AlogP	3.89
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	12.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane	Rattus norvegicus	420.0 nM
Vascular activity in receptor-independent rat mesenteric resistance artery assessed as inhibition of KCl-induced contraction at 3 x 10'-6 M after 5 mins	Rattus norvegicus	70.0 %

Related Entries

Cross References

Resources	Reference
ChEBI	59788
ChEMBL	CHEMBL1492
DrugBank	DB01146
DrugCentral	920
FDA SRS	33361OE3AV
Human Metabolome Database	HMDB0015277
Guide to Pharmacology	7165
PharmGKB	PA164746377
PubChem	3103
SureChEMBL	SCHEMBL119077
ZINC	ZINC000000056643

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).