BLONANSERIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
UNII AQ316B4F8C
EPA CompTox DTXSID7048790

Structure

InChI Key XVGOZDAJGBALKS-UHFFFAOYSA-N
Smiles CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
InChI
InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30FN3
Molecular Weight 367.51
AlogP 4.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 19.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Bioactivity

Mechanism of Action Action Reference
Dopamine D2 receptor antagonist ANTAGONIST PubMed PubMed
Protein: Dopamine D2 receptor
Description: D(2) dopamine receptor
Organism : Homo sapiens
P14416 ENSG00000149295
Protein: Serotonin 2a (5-HT2a) receptor
Description: 5-hydroxytryptamine receptor 2A
Organism : Homo sapiens
P28223 ENSG00000102468
Protein: Dopamine D3 receptor
Description: D(3) dopamine receptor
Organism : Homo sapiens
P35462 ENSG00000151577
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
- - - 0 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 1 -
Assay Description Organism Bioactivity Reference
In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes Homo sapiens 0.81 nM
In vitro binding affinity against recombinant human dopamine receptor D2L in human liver microsomes Homo sapiens 0.14 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 3.22 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 28.63 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 5.707 %
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 0.17 % 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 0.05 % 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 0.17 % 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 0.05 %

Cross References

Resources Reference
ChEBI 31296
ChEMBL CHEMBL178803
DrugBank DB09223
DrugCentral 388
FDA SRS AQ316B4F8C
Guide to Pharmacology 7670
PubChem 125564
SureChEMBL SCHEMBL119669
ZINC ZINC000000597434
CONTENTS