HALOPERIDOL DECANOATE

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
UNII AC20PJ4101
EPA CompTox DTXSID50224951

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
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