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 BEOBTSDHZXSZDU-UHFFFAOYSA-N
Smiles OC1C(Cc2ccccc2)N(Cc3cccc(O)c3)C(=O)N(Cc4cccc(O)c4)C1C(F)Cc5ccccc5
InChI
InChI=1S/C33H33FN2O4/c34-29(19-23-9-3-1-4-10-23)31-32(39)30(20-24-11-5-2-6-12-24)35(21-25-13-7-15-27(37)17-25)33(40)36(31)22-26-14-8-16-28(38)18-26/h1-18,29-32,37-39H,19-22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H33FN2O4
Molecular Weight 540.62
AlogP 6.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 84.24
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0
Assay Description Organism Bioactivity Reference
Inhibition of Human immunodeficiency virus 1 protease Human immunodeficiency virus 1 12.02 nM

Cross References

Resources Reference
ChEMBL CHEMBL2296961
PubChem 73761132