Synonyms
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UEQUQVLFIPOEMF-UHFFFAOYSA-N
Smiles CN1CCN2C(C1)c3ccccc3Cc4ccccc24
InChI
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2
Molecular Weight 264.36
AlogP 3.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 6.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Rattus norvegicus (rat) cerebral cortex after 15 min by filter binding assay Rattus norvegicus None
Displacement of [3H]CGP12177 from beta1 adrenoreceptor in Rattus norvegicus (rat) cerebral cortex by liquid scintillation counting Rattus norvegicus None
Drug level in Homo sapiens (human) whole blood assessed as retention time by UPLC-TOF-MS analysis Homo sapiens 5.48 min
Antagonist activity at Apis mellifera tyramine receptor TyR1 Apis mellifera 73000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL6437
SureChEMBL SCHEMBL18020