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 DWUNGKZIZFMQAI-UHFFFAOYSA-N
Smiles OC1C(CCc2ccccc2)N(Cc3cccc4ccccc34)C(=O)N(Cc5cccc6ccccc56)C1Cc7ccccc7
InChI
InChI=1S/C41H38N2O2/c44-40-38(26-25-30-13-3-1-4-14-30)42(28-34-21-11-19-32-17-7-9-23-36(32)34)41(45)43(39(40)27-31-15-5-2-6-16-31)29-35-22-12-20-33-18-8-10-24-37(33)35/h1-24,38-40,44H,25-29H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H38N2O2
Molecular Weight 590.75
AlogP 8.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 43.78
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 45.0
Assay Description Organism Bioactivity Reference
Inhibition of Human immunodeficiency virus 1 protease Human immunodeficiency virus 1 22.91 nM

Cross References

Resources Reference
ChEMBL CHEMBL2296986
PubChem 76331300