Synonyms
Status
Molecule Category Free-form
ATC C03XA02
UNII 0NJ98Y462X
EPA CompTox DTXSID80175220

Structure

InChI Key IKENVDNFQMCRTR-UHFFFAOYSA-N
Smiles Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChI
InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H26N4O2
Molecular Weight 498.59
AlogP 6.51
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 78.09
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 38.0
Assay Description Organism Bioactivity Reference
Displacement [3H]Arg human recombinant Vasopressin V1a receptor Homo sapiens 0.43 nM
Displacement [3H]Arg human recombinant Vasopressin V2 receptor Homo sapiens 0.36 nM
Antagonist activity at human Vasopressin V1a receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay Homo sapiens 3.0 nM
Antagonist activity at human Vasopressin 2 receptor assessed as inhibition of intracellular cAMP accumulation Homo sapiens 11.0 nM
Inhibition of CYP3A4 at 3 uM None 75.0 %
Inhibition of CYP2D6 at 3 uM None 17.35 %
Inhibition of CYP2C9 at 3 uM None 498.58 %
Displacement of [3H]AVP from V1A receptor in Wistar rat liver membranes incubated for 60 mins by microplate scintillation counting method Rattus norvegicus 0.48 nM
Displacement of [3H]AVP from V2 receptor in Wistar rat kidney membranes incubated for 60 mins by microplate scintillation counting method Rattus norvegicus 3.04 nM
Displacement of [3H]OT from OTR in Wistar rat uterus membranes incubated for 60 mins by microplate scintillation counting method Rattus norvegicus 44.4 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 14.01 %
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 0.47 % 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 0.47 %

Cross References

Resources Reference
ChEBI 681850
ChEMBL CHEMBL1755
DrugBank DB00872
DrugCentral 732
FDA SRS 0NJ98Y462X
Human Metabolome Database HMDB0015010
Guide to Pharmacology 2203
PharmGKB PA164742939
PubChem 151171
SureChEMBL SCHEMBL49815
ZINC ZINC000012503187