ARUNDINE

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Synonyms
Status
Molecule Category Free-form
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 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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 4.61-21.71
Membrane receptor Family A G protein-coupled receptor
252-700 - - - -
Transcription factor
- - 90 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 101.62-110.09
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 101.62-110.09
Electrophorus electricus
- - - - 4.61
Equus caballus
- - - - 21.71
Homo sapiens
252-700 - - - -
Leishmania donovani
- - 9.7-428 - 31-94
Mus musculus
- - 90 - -

Cross References

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