DIBENZYL(2-FURYL)-N-(3-METHOXYPHENYL)AMINOMETHYLPHOSPHONATE

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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 BNXIZXNEBUTMHO-UHFFFAOYSA-N
Smiles COc1cccc(NC(c2occc2)P(=O)(OCc3ccccc3)OCc4ccccc4)c1
InChI
InChI=1S/C26H26NO5P/c1-29-24-15-8-14-23(18-24)27-26(25-16-9-17-30-25)33(28,31-19-21-10-4-2-5-11-21)32-20-22-12-6-3-7-13-22/h2-18,26-27H,19-20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26NO5P
Molecular Weight 463.46
AlogP 5.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 79.74
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 199520-251190 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282359
PubChem 76327152
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