3-(2-(DIPHENYLAMINO)ETHOXY)-2-METHYLPHENOL

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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 JBCPYDUVAHQLPM-UHFFFAOYSA-N
Smiles Cc1c(O)cccc1OCCN(c2ccccc2)c3ccccc3
InChI
InChI=1S/C21H21NO2/c1-17-20(23)13-8-14-21(17)24-16-15-22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,23H,15-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21NO2
Molecular Weight 319.4
AlogP 5.46
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 32.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- - - - 0
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - - 0
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2260878
PubChem 76330151
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