Structure

InChI Key ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Smiles OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChI
InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13ClN2O
Molecular Weight 284.75
AlogP 2.61
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 35.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Mechanism of Action Action Reference
Monoamine transporter inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor
- 234.42 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 0.92-290 8.63 0.8-404 22.1-60
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 42.6-42.6 - - -
Homo sapiens
- 0.92-94 - 11.3-136 22.1
Mus musculus
- 13 - 404 -

Cross References

Resources Reference
ChEBI 6702
ChEMBL CHEMBL781
DrugBank DB00579
DrugCentral 1640
FDA SRS C56709M5NH
Human Metabolome Database HMDB0014718
Guide to Pharmacology 4591
KEGG D00367
PharmGKB PA450326
PubChem 4020
SureChEMBL SCHEMBL27849
ZINC ZINC00896621