[2-BENZOYLOXY-4-[2-[[2-(3,4-DIBENZOYLOXYPHENYL)VINYL]SULFONYLMETHYLSULFONYL]VINYL]PHENYL]BENZOATE

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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 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
Number of Rotational Bond 18.0
Polar Surface Area 190.23
Heavy Atoms 59.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 700000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 700000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297145
PubChem 5279269
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