1,3,4-TRIBENZYL-6-(1-BROMO-2-PHENYLETHYL)-5-HYDROXYTETRAHYDROPYRIMIDIN-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 HZQKKLCDSRMIMN-UHFFFAOYSA-N
Smiles OC1C(Cc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)C1C(Br)Cc5ccccc5
InChI
InChI=1S/C33H33BrN2O2/c34-29(21-25-13-5-1-6-14-25)31-32(37)30(22-26-15-7-2-8-16-26)35(23-27-17-9-3-10-18-27)33(38)36(31)24-28-19-11-4-12-20-28/h1-20,29-32,37H,21-24H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H33BrN2O2
Molecular Weight 569.53
AlogP 6.96
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 43.78
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 186.21 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 186.21 -

Cross References

Resources Reference
ChEMBL CHEMBL2296684
PubChem 73761128
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