1,3-BIS(3-AMINOBENZYL)-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 DEUMEBDEWJOWGT-UHFFFAOYSA-N
Smiles Nc1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1
InChI
InChI=1S/C33H36N4O2/c34-28-15-7-13-26(19-28)22-36-30(18-17-24-9-3-1-4-10-24)32(38)31(21-25-11-5-2-6-12-25)37(33(36)39)23-27-14-8-16-29(35)20-27/h1-16,19-20,30-32,38H,17-18,21-23,34-35H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H36N4O2
Molecular Weight 520.66
AlogP 5.09
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 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 1.7 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 1.7 -

Cross References

Resources Reference
ChEMBL CHEMBL2296700
PubChem 76334861
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