HALOPERIDOL DECANOATE

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Search structure


Trade Names	HALDOL HALOPERIDOL DECANOATE
Synonyms	Haldol Haldol Dec Halomonth Haloperidol decanoate R-13,672 R-13672
Status
Molecule Category	Free-form
UNII	AC20PJ4101
EPA CompTox	DTXSID50224951


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

Structure


InChI Key	GUTXTARXLVFHDK-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChI	InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H41ClFNO3
Molecular Weight	530.12
AlogP	8.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	15.0
Polar Surface Area	46.61
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	37.0

Bioactivity

Mechanism of Action	Action	Reference
D2-like dopamine receptor inverse agonist	INVERSE AGONIST	ISBN PubMed DailyMed Wikipedia


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 Dopamine receptor	-	-	-	1-2	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay	Homo sapiens	1.8 nM
Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay	Homo sapiens	0.46 nM
Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay	Homo sapiens	3.5 nM
Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay	Homo sapiens	5.8 nM
Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay	Sus scrofa	140.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	3.24 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	9.491 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.15 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.15 %

Related Entries

Cross References

Resources	Reference
ChEBI	31664
ChEMBL	CHEMBL1200986
DrugCentral	4496
FDA SRS	AC20PJ4101
PubChem	52919
SureChEMBL	SCHEMBL120575
ZINC	ZINC000008214574

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).