DIPHENYL(2-FURYL)-N-(2-METHYLPHENYL)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 XFIURNVWKOIZMG-UHFFFAOYSA-N
Smiles Cc1ccccc1NC(c2occc2)P(=O)(Oc3ccccc3)Oc4ccccc4
InChI
InChI=1S/C24H22NO4P/c1-19-11-8-9-16-22(19)25-24(23-17-10-18-27-23)30(26,28-20-12-4-2-5-13-20)29-21-14-6-3-7-15-21/h2-18,24-25H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22NO4P
Molecular Weight 419.41
AlogP 6.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 70.51
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

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

Cross References

Resources Reference
ChEMBL CHEMBL2282356
PubChem 76316226
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