1,3-BIS(3-AMINO-4-FLUOROBENZYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE

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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 UVBAPKJSTSROOR-UHFFFAOYSA-N
Smiles Nc1cc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5ccc(F)c(N)c5)C2=O)ccc1F
InChI
InChI=1S/C33H34F2N4O2/c34-26-14-11-24(17-28(26)36)20-38-30(16-13-22-7-3-1-4-8-22)32(40)31(19-23-9-5-2-6-10-23)39(33(38)41)21-25-12-15-27(35)29(37)18-25/h1-12,14-15,17-18,30-32,40H,13,16,19-21,36-37H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H34F2N4O2
Molecular Weight 556.65
AlogP 5.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 95.82
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 0.251 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 0.251 -

Cross References

Resources Reference
ChEMBL CHEMBL2296979
PubChem 76327637
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