Synonyms
Status
Molecule Category Free-form
ATC R01AA08 R01AB02 S01GA01
UNII H231GF11BV
EPA CompTox DTXSID3048449

Structure

InChI Key CNIIGCLFLJGOGP-UHFFFAOYSA-N
Smiles c1ccc2c(CC3=NCCN3)cccc2c1
InChI
InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N2
Molecular Weight 210.28
AlogP 2.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 24.39
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

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 Adrenergic receptor
54.95-63.1 4.8-410 - 2.291-5.7 -
Other cytosolic protein
- - - 121.6-245.47 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
54.95 - - 2.291-147.1 -
Rattus norvegicus
- - - 5.7-245.47 -

Related Entries

Cross References

Resources Reference
ChEBI 93363
ChEMBL CHEMBL761
DrugBank DB06711
DrugCentral 3369
FDA SRS H231GF11BV
Human Metabolome Database HMDB0015656
Guide to Pharmacology 5509
PharmGKB PA165958384
PubChem 4436
SureChEMBL SCHEMBL34532
ZINC ZINC000000119717