(2R,4S)-N-(2-(2,6-DIMETHOXYPHENOXY)ETHYL)-4-PHENYLTHIOCHROMAN-2-AMINIUM

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Molecule Category Free-form
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 BUACMQWTVWBBNW-GBXCKJPGSA-N
Smiles COc1cccc(OC)c1OCCN[C@H]2C[C@@H](c3ccccc3)c4ccccc4S2
InChI
InChI=1S/C25H27NO3S/c1-27-21-12-8-13-22(28-2)25(21)29-16-15-26-24-17-20(18-9-4-3-5-10-18)19-11-6-7-14-23(19)30-24/h3-14,20,24,26H,15-17H2,1-2H3/t20-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27NO3S
Molecular Weight 421.55
AlogP 5.33
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 65.02
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

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
- - - 0.08-0.0891 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.08-0.0891 -

Cross References

Resources Reference
ChEMBL CHEMBL2234443
PubChem 76315111
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