1,3-BIS((3-AMINO-1H-INDAZOL-5-YL)METHYL)-4-BENZYL-5-HYDROXY-6-PHENETHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE

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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 IWRWYUHCNLAARG-UHFFFAOYSA-N
Smiles Nc1n[nH]c2ccc(CN3C(CCc4ccccc4)C(O)C(Cc5ccccc5)N(Cc6ccc7[nH]nc(N)c7c6)C3=O)cc12
InChI
InChI=1S/C35H36N8O2/c36-33-26-17-24(11-14-28(26)38-40-33)20-42-30(16-13-22-7-3-1-4-8-22)32(44)31(19-23-9-5-2-6-10-23)43(35(42)45)21-25-12-15-29-27(18-25)34(37)41-39-29/h1-12,14-15,17-18,30-32,44H,13,16,19-21H2,(H3,36,38,40)(H3,37,39,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H36N8O2
Molecular Weight 600.71
AlogP 5.45
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 153.18
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 45.0

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 CHEMBL2296960
PubChem 76324080
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