ECOPIPAM

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Search structure


Synonyms	Ecopipam SCH-39166
Status
Molecule Category	Free-form
UNII	0X748O646K
EPA CompTox	DTXSID8043814


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

Structure


InChI Key	DMJWENQHWZZWDF-PKOBYXMFSA-N
Smiles	CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChI	InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H20ClNO
Molecular Weight	313.83
AlogP	3.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	23.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	22.0

Bioactivity

Mechanism of Action	Action	Reference
Dopamine D1 receptor antagonist	ANTAGONIST	PubMed PubMed


Protein: Dopamine D1 receptor Description: D(1A) dopamine receptor Organism : Homo sapiens P21728 ENSG00000184845

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	-	-	-	1-2	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1	Rattus norvegicus	1.9 nM
Binding affinity to displace [3H]-SCH- 23390 against Dopamine receptor D1	None	1.9 nM
Compound was tested for the displacement of [3H]-SCH- 23390 from dopamine receptor D1	None	1.9 nM
Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2	Rattus norvegicus	514.0 nM
In vitro binding affinity for 5-HT transporter	None	80.0 nM
In vitro binding affinity for Dopamine receptor D1	None	1.2 nM
In vitro binding affinity for Dopamine receptor D2	None	980.0 nM
In vitro binding affinity for Dopamine receptor D5	None	2.0 nM
In vitro binding affinity for Alpha-2a adrenergic receptor	None	731.0 nM
Binding affinity to dopamine D1 receptor	None	1.2 nM
Binding affinity to dopamine D5 receptor	None	2.0 nM
Binding affinity to dopamine D2 receptor	None	980.0 nM
Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK cells by scintillation counting	None	1.2 nM
Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting	None	2.0 nM
Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting	None	980.0 nM
Binding affinity to human dopamine D1 receptor	Homo sapiens	0.9 nM

Cross References

Resources	Reference
ChEBI	93645
ChEMBL	CHEMBL298406
DrugBank	DB12273
FDA SRS	0X748O646K
Guide to Pharmacology	3304
PubChem	107930
SureChEMBL	SCHEMBL1649794
ZINC	ZINC000000003897

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).