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

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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 GSBLYOIDLBBBHQ-UHFFFAOYSA-N
Smiles CN1C=CSC1C(=O)Nc2cccc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6cccc(NC(=O)C7SC=CN7C)c6)C3=O)c2
InChI
InChI=1S/C43H46N6O4S2/c1-46-21-23-54-41(46)39(51)44-34-17-9-15-32(25-34)28-48-36(20-19-30-11-5-3-6-12-30)38(50)37(27-31-13-7-4-8-14-31)49(43(48)53)29-33-16-10-18-35(26-33)45-40(52)42-47(2)22-24-55-42/h3-18,21-26,36-38,41-42,50H,19-20,27-29H2,1-2H3,(H,44,51)(H,45,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H46N6O4S2
Molecular Weight 774.99
AlogP 5.34
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 159.06
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 55.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 0.0302 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- - - 0.0302 -

Cross References

Resources Reference
ChEMBL CHEMBL2296981
PubChem 76324083
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