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

/static/temp/default.svg Search structure
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 MHLVDKMRDDJFBG-UHFFFAOYSA-N
Smiles OC1C(CCc2ccccc2)N(Cc3cccc(c3)C#N)C(=O)N(Cc4cccc(c4)C#N)C1Cc5ccccc5
InChI
InChI=1S/C35H32N4O2/c36-22-28-13-7-15-30(19-28)24-38-32(18-17-26-9-3-1-4-10-26)34(40)33(21-27-11-5-2-6-12-27)39(35(38)41)25-31-16-8-14-29(20-31)23-37/h1-16,19-20,32-34,40H,17-18,21,24-25H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H32N4O2
Molecular Weight 540.65
AlogP 6.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 91.35
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
- - - 10.96 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 10.96 -

Cross References

Resources Reference
ChEMBL CHEMBL2296691
PubChem 76327602
CONTENTS