Synonyms
Status
Molecule Category UNKNOWN
ATC A03FA04
UNII 75473V2YZK
EPA CompTox DTXSID0045383

Structure

InChI Key GIYAQDDTCWHPPL-UHFFFAOYSA-N
Smiles CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChI
InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22BrN3O2
Molecular Weight 344.25
AlogP 2.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 67.59
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 20.0

Bioactivity

Mechanism of Action Action Reference
Dopamine D2 receptor antagonist ANTAGONIST PubMed
Protein: Dopamine D2 receptor

Description: D(2) dopamine receptor

Organism : Homo sapiens

P14416 ENSG00000149295
Assay Description Organism Bioactivity Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 85.77 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 93.15 %
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 1.14 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 13.23 %
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 -0.09 % 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 -0.09 %

Cross References

Resources Reference
ChEBI 95304
ChEMBL CHEMBL399510
DrugBank DB09018
DrugCentral 406
FDA SRS 75473V2YZK
PubChem 2446
SureChEMBL SCHEMBL54497
ZINC ZINC000002038104