PF-00217830

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Search structure


Synonyms	J2.975.999E PF-217830 Pf-00217830
Status
Molecule Category	UNKNOWN
UNII	8BC08N1MS5


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

Structure


InChI Key	QGNOXTFZOLDODX-UHFFFAOYSA-N
Smiles	O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1
InChI	InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H30N4O2
Molecular Weight	430.55
AlogP	4.1
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	57.7
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Dopamine D2 receptor partial agonist	PARTIAL AGONIST	PubMed


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

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 Dopamine receptor	-	-	-	1	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor	-	-	-	0	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells	Homo sapiens	0.81 nM
Binding affinity to human 5HT2A receptor	Homo sapiens	0.14 nM
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells	Homo sapiens	3.7 nM
In vivo intrinsic activity at D2 receptor in po dosed mouse brain assessed as inhibition of gamma-butyrolactone-induced increase in DOPA synthesis	Mus musculus	46.0 %
In vivo antagonist activity at 5-HT2A receptor in rat assessed as inhibition of 2,5-dimethoxy-4-iodoamphetamine-induced head twitch at 3 x sLMA MED	Rattus norvegicus	78.0 %
In vivo antagonist activity at 5-HT2A receptor in rat assessed as inhibition of 2,5-dimethoxy-4-iodoamphetamine-induced head twitch at 0.3 mg/kg, po	Rattus norvegicus	31.0 %
In vivo antagonist activity at 5-HT2A receptor in rat assessed as inhibition of 2,5-dimethoxy-4-iodoamphetamine-induced head twitch at 1 mg/kg, po	Rattus norvegicus	78.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1774080
DrugBank	DB12998
FDA SRS	8BC08N1MS5
PubChem	11697676
SureChEMBL	SCHEMBL23721756
ZINC	ZINC000034962169

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).