4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(5-METHYL-1,3,4-THIADIAZOL-2-YLAMINO)ACETATE)

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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 NXPLBKPAPDBDJQ-MKICQXMISA-N
Smiles CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CNc3nnc(C)s3)c(OCC)c2)ccc1OC(=O)CNc4nnc(C)s4
InChI
InChI=1S/C33H34N6O8S2/c1-5-44-28-15-22(9-13-26(28)46-30(42)18-34-32-38-36-20(3)48-32)7-11-24(40)17-25(41)12-8-23-10-14-27(29(16-23)45-6-2)47-31(43)19-35-33-39-37-21(4)49-33/h7-16H,5-6,17-19H2,1-4H3,(H,34,38)(H,35,39)/b11-7+,12-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H34N6O8S2
Molecular Weight 706.79
AlogP 4.39
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 20.0
Polar Surface Area 237.3
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 49.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 2700 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chlorocebus aethiops
- 11500 - - -
Homo sapiens
- 2700-15800 - - -
Sus scrofa
- 13000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260080
PubChem 76326446
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