(S)-(+)-DIMETHINDENE

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Synonyms
Molecule Category Free-form
UNII 41H5Y15VA0
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 MVMQESMQSYOVGV-HNNXBMFYSA-N
Smiles C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c3ccccn3
InChI
InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N2
Molecular Weight 292.42
AlogP 4.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 16.13
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

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 Acetylcholine receptor
- - - 510-660 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- - - 510-660 -
Musca domestica
- - - - 0-81

Cross References

Resources Reference
ChEMBL CHEMBL564226
FDA SRS 41H5Y15VA0
PubChem 12963076
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