ARUNDINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
UNII SSZ9HQT61Z
EPA CompTox DTXSID8037047

Structure

InChI Key VFTRKSBEFQDZKX-UHFFFAOYSA-N
Smiles c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChI
InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N2
Molecular Weight 246.31
AlogP 4.24
Hydrogen Bond Acceptor 0.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 31.58
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against wild type Leishmania donovani AG83 transfected with drug-resistant Leishmania donovani LdDR50 topoisomerase 1 F270L, N184S mutant in large subunit assessed as inhibition of parasite growth at 20 uM after 24 hrs by MTT assay Leishmania donovani 31.0 %
Antimicrobial activity against wild type Leishmania donovani AG83 transfected with drug-resistant Leishmania donovani LdDR50 topoisomerase 1 F270L, K430N mutant in large subunit assessed as inhibition of parasite growth at 20 uM after 24 hrs by MTT assay Leishmania donovani 34.0 %
Antimicrobial activity against wild type Leishmania donovani AG83 transfected with drug-resistant Leishmania donovani LdDR50 topoisomerase 1 F270Lmutant in large subunit assessed as inhibition of parasite growth at 20 uM after 24 hrs by MTT assay Leishmania donovani 34.0 %
Antimicrobial activity against wild type Leishmania donovani AG83 transfected with drug-resistant Leishmania donovani LdDR50 topoisomerase 1 K430N mutant in large subunit and N184S mutant in small subunit assessed as inhibition of parasite growth at 20 uM after 24 hrs by MTT assay Leishmania donovani 86.0 %
Antimicrobial activity against wild type Leishmania donovani AG83 transfected with drug-resistant Leishmania donovani LdDR50 topoisomerase 1 K430N mutant in large subunit and wild type small subunit assessed as inhibition of parasite growth at 20 uM after 24 hrs by MTT assay Leishmania donovani 94.0 %
Antimicrobial activity against wild type Leishmania donovani AG83 transfected with drug-resistant Leishmania donovani LdDR50 topoisomerase 1 wild type large subunit and N184S mutant in small subunit assessed as inhibition of parasite growth at 20 uM after 24 hrs by MTT assay Leishmania donovani 91.0 %
Binding affinity to recombinant wild type Leishmania donovani AG83 topoisomerase 1b after 24 hrs by equilibrium dialysis method Leishmania donovani 9.7 nM
Binding affinity to Leishmania donovani large subunit of topoisomerase 1b Leishmania donovani 428.0 nM
Binding affinity to Leishmania donovani small subunit of topoisomerase 1b Leishmania donovani 50.0 nM
Inhibition of electric eel AChE at 2 mg/ml by Ellman's method Electrophorus electricus 4.61 %
Inhibition of horse BChE at 2 mg/ml by Ellman's method Equus caballus 21.71 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 101.62 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 110.09 %
Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay Homo sapiens 252.0 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 6.61 %
Displacement of 2-azido-3-[125I]7,8-dibromodibenzo-pdioxin from C57BL/6J mouse liver AhR Mus musculus 90.0 nM
Agonist activity at human N-terminal FLAG-tagged GPR84 receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin addition and measured after 20 mins Homo sapiens 700.0 nM
Agonist activity at human N-terminal FLAG-tagged GPR84 receptor stably expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method Homo sapiens 500.0 nM
Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method Homo sapiens 368.0 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 -38.57 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 1.18 %
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 0.38 % 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 2.86 % 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 2.86 % 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 0.38 %

Cross References

Resources Reference
ChEBI 50182
ChEMBL CHEMBL446452
DrugBank DB11875
FDA SRS SSZ9HQT61Z
Guide to Pharmacology 11208
SureChEMBL SCHEMBL325162
ZINC ZINC000000187911
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