BENZQUINAMIDE HYDROCHLORIDE


Trade Names	EMETE-CON
Synonyms	Benzquinamide hcl Benzquinamide hydrochloride Emete-con
Status
Molecule Category	Salt-form
UNII	3221WFM86J


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

Structure


InChI Key	KZLNXGBVFTWMPS-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl
InChI	InChI=1S/C22H32N2O5.ClH/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25;/h10-11,17-19H,6-9,12-13H2,1-5H3;1H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H33ClN2O5
Molecular Weight	440.97
AlogP	2.42
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	68.31
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	29.0

Bioactivity

Mechanism of Action	Action	Reference
Dopamine D2 receptor modulator	MODULATOR	PubMed PubMed


Protein: Dopamine D2 receptor Description: D(2) dopamine receptor Organism : Homo sapiens P14416 ENSG00000149295

Cross References

Resources	Reference
ChEMBL	CHEMBL1200707
FDA SRS	3221WFM86J
PubChem	76963258
SureChEMBL	SCHEMBL1087285

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).