5,5'-(4-(3,4-DIFLUOROBENZYL)-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(2-FLUORO-N'-HYDROXYBENZIMIDAMIDE)

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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 WGXZBDQOFJWVQG-UHFFFAOYSA-N
Smiles N\C(=N\O)\c1cc(CN2C(CCc3ccccc3)C(O)C(Cc4ccc(F)c(F)c4)N(Cc5ccc(F)c(c5)\C(=N/O)\N)C2=O)ccc1F
InChI
InChI=1S/C35H34F4N6O4/c36-26-10-7-22(14-24(26)33(40)42-48)18-44-30(13-9-20-4-2-1-3-5-20)32(46)31(17-21-6-12-28(38)29(39)16-21)45(35(44)47)19-23-8-11-27(37)25(15-23)34(41)43-49/h1-8,10-12,14-16,30-32,46,48-49H,9,13,17-19H2,(H2,40,42)(H2,41,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H34F4N6O4
Molecular Weight 678.68
AlogP 5.54
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 161.0
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 49.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 0.0603 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 0.0603 -

Cross References

Resources Reference
ChEMBL CHEMBL2296699
PubChem 76324051
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