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

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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 KJSCXVXFOAVQHM-UHFFFAOYSA-N
Smiles Cc1ccc(nc1)C(=O)Nc2cccc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6cccc(NC(=O)c7ccc(C)cn7)c6)C3=O)c2
InChI
InChI=1S/C47H46N6O4/c1-32-19-22-40(48-28-32)45(55)50-38-17-9-15-36(25-38)30-52-42(24-21-34-11-5-3-6-12-34)44(54)43(27-35-13-7-4-8-14-35)53(47(52)57)31-37-16-10-18-39(26-37)51-46(56)41-23-20-33(2)29-49-41/h3-20,22-23,25-26,28-29,42-44,54H,21,24,27,30-31H2,1-2H3,(H,50,55)(H,51,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H46N6O4
Molecular Weight 758.91
AlogP 7.68
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 127.76
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 57.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 0.0794 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 0.0794 -

Cross References

Resources Reference
ChEMBL CHEMBL2296980
PubChem 76316723
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