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 DSMGXZVEOUAWMG-NBHCHVEOSA-N
Smiles O=C(Oc1ccc(\C=C\S(=O)(=O)CS(=O)(=O)\C=C\c2ccc(OC(=O)c3ccccc3)c(OC(=O)c4ccccc4)c2)cc1OC(=O)c5ccccc5)c6ccccc6
InChI
InChI=1S/C45H32O12S2/c46-42(34-13-5-1-6-14-34)54-38-23-21-32(29-40(38)56-44(48)36-17-9-3-10-18-36)25-27-58(50,51)31-59(52,53)28-26-33-22-24-39(55-43(47)35-15-7-2-8-16-35)41(30-33)57-45(49)37-19-11-4-12-20-37/h1-30H,31H2/b27-25+,28-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H32O12S2
Molecular Weight 828.86
AlogP 8.13
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 18.0
Polar Surface Area 190.23
Molecular species None
Aromatic Rings 6.0
Heavy Atoms 59.0
Assay Description Organism Bioactivity Reference
Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr Human immunodeficiency virus 1 700000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2297145
PubChem 5279269