SUMANIROLE

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Synonyms
Status
Molecule Category UNKNOWN
UNII 3E93IV1U45

Structure

InChI Key RKZSNTNMEFVBDT-MRVPVSSYSA-N
Smiles CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChI
InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N3O
Molecular Weight 203.25
AlogP 0.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.82
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 15.0

Bioactivity

Mechanism of Action Action Reference
Dopamine D2 receptor agonist AGONIST PubMed PubMed
Protein: Dopamine D2 receptor
Description: D(2) dopamine receptor
Organism : Homo sapiens
P14416 ENSG00000149295
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
5-543 - - 546-6330 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 73 -
Assay Description Organism Bioactivity Reference
Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT. Homo sapiens 73.0 nM
Percent inhibition against 5-hydroxytryptamine 2A receptor using [3H]ketanserin at 1 uM Homo sapiens 30.0 %
Percent inhibition against alpha-2 adrenergic receptor using [3H]clonidine at 1 uM None 30.0 %
Percent inhibition against alpha-1 adrenergic receptor using [3H]prazosin at 1 uM None 30.0 %
Percent inhibition of [3H]flunitrazepam binding to GABA-A benzodiazepine receptor at 1 uM None 30.0 %
Inhibition of [3H]dihydroalprenolol binding to beta adrenergic receptor at 1 uM None 30.0 %
In vitro effective concentration tested on HEK293 cells co-transfected with ferret Dopamine receptor D2 using FLIPR assay None 35.0 nM
In vitro effective concentration tested on HEK293 cells co-transfected with rat Dopamine receptor D2 using FLIPR assay None 10.8 nM
Percent inhibition against Dopamine receptor D1 using [3H]-SCH- 23990 at 1 uM Homo sapiens 30.0 %
In vitro effective concentration tested on HEK293 cells co-transfected with human Dopamine receptor D2 using FLIPR assay None 165.0 nM
Percent inhibition against Dopamine receptor D4 using [3H]spiperone at 1 uM Homo sapiens 30.0 %
Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170. Homo sapiens 9.0 nM
Percent inhibition against Muscarinic acetylcholine receptor using [3H]oxotremorine-M at 1 uM None 30.0 %
Percent inhibition against Opioid receptors using [3H]etorphine at 1 uM None 30.0 %
Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter Homo sapiens 17.1 nM
Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter Homo sapiens 546.0 nM
Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay Homo sapiens 60.1 nM
Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based G0 activation assay Homo sapiens 186.0 nM
Agonist activity at recombinant human D2 receptor expressing in CHOp cells assessed as receptor mediated stimulation of mitogenesis measured as [3H]thymidine incorporation after 24 hrs by scintillation spectrometry Homo sapiens 64.7 nM
Agonist activity at recombinant human D3 receptor expressing in CHOp cells assessed as receptor mediated stimulation of mitogenesis measured as [3H]thymidine incorporation after 24 hrs by scintillation spectrometry Homo sapiens 669.0 nM
Agonist activity at recombinant human D2 receptor expressing in CHO cells assessed as receptor mediated stimulation of mitogenesis measured as [3H]thymidine incorporation by beta plate counter Homo sapiens 4.6 nM
Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis Homo sapiens 46.3 nM
Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis Homo sapiens 573.0 nM
Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay Homo sapiens 32.2 nM
Agonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as induction of beta-arrestin 2 recruitment by BRET assay Homo sapiens 501.2 nM
Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay Homo sapiens 543.3 nM
Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 by BRET assay Homo sapiens 74.8 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 15.6 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 16.43 %
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 -0.03 % 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 -0.03 %

Cross References

Resources Reference
ChEMBL CHEMBL419792
DrugBank DB06477
FDA SRS 3E93IV1U45
Guide to Pharmacology 3949
PubChem 9818479
SureChEMBL SCHEMBL154412
ZINC ZINC000003960633
CONTENTS