MOLINDONE


Synonyms	Moban Molindone Spn-810
Status
Molecule Category	Free-form
ATC	N05AE02
UNII	RT3Y3QMF8N
EPA CompTox	DTXSID9023332


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

Structure


InChI Key	KLPWJLBORRMFGK-UHFFFAOYSA-N
Smiles	CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChI	InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H24N2O2
Molecular Weight	276.38
AlogP	1.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	45.33
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Binding affinity towards human 5-hydroxytryptamine 7 receptor	Homo sapiens	265.0 nM
Inhibition constant for in vitro inhibition of [3H]spiperone binding to striatal membranes Dopamine receptor D2	None	33.11 nM
Tested in vitro for its ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat striatal membrane	None	33.11 nM
Competitive antagonism against serotonin-induced contractions in rat aorta ring stripped of endothelium	Rattus norvegicus	660.69 nM

Cross References

Resources	Reference
ChEBI	6965
ChEMBL	CHEMBL460
DrugBank	DB01618
DrugCentral	1830
FDA SRS	RT3Y3QMF8N
Human Metabolome Database	HMDB0015555
Guide to Pharmacology	207
KEGG	C07230
PharmGKB	PA164746756
PubChem	23897
SureChEMBL	SCHEMBL149233

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).