1,1'-(3,3'-(4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLDIHYDROPYRIMIDINE-1,3(2H,4H)-DIYL)BIS(METHYLENE)BIS(3,1-PHENYLENE))DIETHANONE

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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 PRIFHIRAJRKFRJ-UHFFFAOYSA-N
Smiles CC(=O)c1cccc(CN2C(CCc3ccccc3)C(O)C(Cc4ccccc4)N(Cc5cccc(c5)C(=O)C)C2=O)c1
InChI
InChI=1S/C37H38N2O4/c1-26(40)32-17-9-15-30(21-32)24-38-34(20-19-28-11-5-3-6-12-28)36(42)35(23-29-13-7-4-8-14-29)39(37(38)43)25-31-16-10-18-33(22-31)27(2)41/h3-18,21-22,34-36,42H,19-20,23-25H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H38N2O4
Molecular Weight 574.71
AlogP 6.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 77.92
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 0.912 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 0.912 -

Cross References

Resources Reference
ChEMBL CHEMBL2296692
PubChem 76313149
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