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 ULCDVWDXJDWVKK-UHFFFAOYSA-N
Smiles OC1C(Cc2ccccc2)N(Cc3cccc4ccccc34)C(=O)N(Cc5cccc6ccccc56)C1C(Br)Cc7ccccc7
InChI
InChI=1S/C41H37BrN2O2/c42-37(25-29-13-3-1-4-14-29)39-40(45)38(26-30-15-5-2-6-16-30)43(27-33-21-11-19-31-17-7-9-23-35(31)33)41(46)44(39)28-34-22-12-20-32-18-8-10-24-36(32)34/h1-24,37-40,45H,25-28H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H37BrN2O2
Molecular Weight 669.65
AlogP 8.78
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 46.0
Assay Description Organism Bioactivity Reference
Inhibition of Human immunodeficiency virus 1 protease Human immunodeficiency virus 1 100.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2296977
PubChem 76327635