3-((3-(3-AMINOBENZYL)-4-BENZYL-5-HYDROXY-2-OXO-6-PHENETHYLTETRAHYDROPYRIMIDIN-1(2H)-YL)METHYL)BENZONITRILE

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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 DFGJLUJLBXTMOK-UHFFFAOYSA-N
Smiles Nc1cccc(CN2C(Cc3ccccc3)C(O)C(CCc4ccccc4)N(Cc5cccc(c5)C#N)C2=O)c1
InChI
InChI=1S/C34H34N4O2/c35-22-27-13-7-14-28(19-27)23-37-31(18-17-25-9-3-1-4-10-25)33(39)32(21-26-11-5-2-6-12-26)38(34(37)40)24-29-15-8-16-30(36)20-29/h1-16,19-20,31-33,39H,17-18,21,23-24,36H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N4O2
Molecular Weight 530.66
AlogP 5.71
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 93.59
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 1.58 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 1.58 -

Cross References

Resources Reference
ChEMBL CHEMBL2296975
PubChem 76324082
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