5'-AMINO-4-ETHOXY-1,1':3',1''-TERPHENYL

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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 SHRPSSKFFVMJCL-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)c2cc(N)cc(c2)c3ccccc3
InChI
InChI=1S/C20H19NO/c1-2-22-20-10-8-16(9-11-20)18-12-17(13-19(21)14-18)15-6-4-3-5-7-15/h3-14H,2,21H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19NO
Molecular Weight 289.37
AlogP 4.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 35.25
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 20-88
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 20-88

Cross References

Resources Reference
ChEMBL CHEMBL2262929
PubChem 13510422
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