DIPHENYL(2-FURYL)-N-(4-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 KQRGICZNLAZALR-UHFFFAOYSA-N
Smiles COc1ccc(NC(c2occc2)P(=O)(Oc3ccccc3)Oc4ccccc4)cc1
InChI
InChI=1S/C24H22NO5P/c1-27-20-16-14-19(15-17-20)25-24(23-13-8-18-28-23)31(26,29-21-9-4-2-5-10-21)30-22-11-6-3-7-12-22/h2-18,24-25H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22NO5P
Molecular Weight 435.41
AlogP 5.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 79.74
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 204840-208930 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282355
PubChem 76309024
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