5-((6-BENZYL-5-HYDROXY-2-OXO-4-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)-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 CQSGSDFMSJPVGT-UHFFFAOYSA-N
Smiles N\C(=N\O)\c1cc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)NC2=O)ccc1F
InChI
InChI=1S/C27H29FN4O3/c28-22-13-11-20(15-21(22)26(29)31-35)17-32-24(16-19-9-5-2-6-10-19)25(33)23(30-27(32)34)14-12-18-7-3-1-4-8-18/h1-11,13,15,23-25,33,35H,12,14,16-17H2,(H2,29,31)(H,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29FN4O3
Molecular Weight 476.54
AlogP 4.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 111.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 1.41 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 1.41 -

Cross References

Resources Reference
ChEMBL CHEMBL2296967
PubChem 76313168
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