FENOLDOPAM

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Synonyms
Status
Molecule Category Free-form
ATC C01CA19
UNII INU8H2KAWG
EPA CompTox DTXSID0043896

Structure

InChI Key TVURRHSHRRELCG-UHFFFAOYSA-N
Smiles Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChI
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16ClNO3
Molecular Weight 305.76
AlogP 2.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 72.72
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Compound was tested for its binding affinity against Alpha-2 adrenergic receptor None 35.48 nM
Compound was tested for its binding affinity against Alpha-1 adrenergic receptor None 151.36 nM
Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes Rattus norvegicus 3.0 nM
Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3H]SCH-23390 Rattus norvegicus 1.23 nM
Equilibrium dissociation constant against recombinant Dopamine receptor D1A expressed in COS7 cells Homo sapiens 28.0 nM
Compound was tested for inhibition of [3H]spiroperidol binding against Dopamine receptor D2 None 790.0 nM
Affinity towards Dopamine receptor D1 Cercopithecidae 40.0 nM
Affinity towards Dopamine receptor D2 None 810.0 nM
Dopamine receptor D1 agonist efficacy was measured with stimulation of dopamine-sensitive rat adenylate cyclase in caudate membranes None 57.0 nM
Binding affinity against Dopamine receptor D2 in rat striatal membranes using [3H]spiperone Rattus norvegicus 13.18 nM
Central dopaminergic activity was determined by testing compound for dopamine agonist activity mediated by adenylase cyclase in rat Rattus norvegicus 18.0 nM
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation after 60 mins by luminescence assay Homo sapiens 2.8 nM
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins by luminescence assay Homo sapiens 31.7 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 89.28 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 12.71 %
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 0.04 % 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 -0.06 % 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 -0.06 % 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 0.04 %

Cross References

Resources Reference
ChEBI 5002
ChEMBL CHEMBL588
DrugBank DB00800
DrugCentral 1153
FDA SRS INU8H2KAWG
Human Metabolome Database HMDB0014938
Guide to Pharmacology 939
KEGG C07693
PharmGKB PA164784034
PubChem 3341
SureChEMBL SCHEMBL34250
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