3,3'-(4-(3,4-DIFLUOROBENZYL)-6-(3,4-DIFLUOROPHENETHYL)-5-HYDROXY-2-OXODIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)DIBENZAMIDE

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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 CMBKNLUUKVNRNH-UHFFFAOYSA-N
Smiles NC(=O)c1cccc(CN2C(CCc3ccc(F)c(F)c3)C(O)C(Cc4ccc(F)c(F)c4)N(Cc5cccc(c5)C(=O)N)C2=O)c1
InChI
InChI=1S/C35H32F4N4O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(44)31(17-21-8-11-27(37)29(39)16-21)43(19-23-4-2-6-25(14-23)34(41)46)35(47)42(30)18-22-3-1-5-24(13-22)33(40)45/h1-8,10-11,13-16,30-32,44H,9,12,17-19H2,(H2,40,45)(H2,41,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H32F4N4O4
Molecular Weight 648.65
AlogP 5.41
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 129.96
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 47.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 0.151 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 0.151 -

Cross References

Resources Reference
ChEMBL CHEMBL2296695
PubChem 76309487
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