PRUVANSERIN

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Search structure


Synonyms	EMD 390920 EMD-281014 EMD-390920 LSN-2422347 LSN2422347 LY-2420586 LY-2422347 LY-2422347 FREE BASE LY2420586 LY2422347 Ly2422347 Pruvanserin
Status
Molecule Category	UNKNOWN
UNII	UL09X1D9EM
EPA CompTox	DTXSID40196133


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

Structure


InChI Key	AQRLDDAFYYAIJP-UHFFFAOYSA-N
Smiles	N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChI	InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H21FN4O
Molecular Weight	376.44
AlogP	3.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.13
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 2a (5-HT2a) receptor antagonist	ANTAGONIST	PubMed


Protein: Serotonin 2a (5-HT2a) receptor Description: 5-hydroxytryptamine receptor 2A Organism : Homo sapiens P28223 ENSG00000102468

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor	-	-	-	1	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting	Homo sapiens	0.48 nM
Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting	Homo sapiens	645.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1215661
DrugBank	DB13094
FDA SRS	UL09X1D9EM
PubChem	6433122
SureChEMBL	SCHEMBL678751
ZINC	ZINC000056898757

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).