4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(4-SULFAMOYLPHENYLAMINO)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 RKYCRDXHBUMNHD-HMMKTVFPSA-N
Smiles COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CNc3ccc(cc3)S(=O)(=O)N)c(OC)c2)ccc1OC(=O)CNc4ccc(cc4)S(=O)(=O)N
InChI
InChI=1S/C37H36N4O12S2/c1-50-34-19-24(5-17-32(34)52-36(44)22-40-26-7-13-30(14-8-26)54(38,46)47)3-11-28(42)21-29(43)12-4-25-6-18-33(35(20-25)51-2)53-37(45)23-41-27-9-15-31(16-10-27)55(39,48)49/h3-20,40-41H,21-23H2,1-2H3,(H2,38,46,47)(H2,39,48,49)/b11-3+,12-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H36N4O12S2
Molecular Weight 792.83
AlogP 3.63
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 20.0
Polar Surface Area 266.33
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 55.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 3000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chlorocebus aethiops
- 11000 - - -
Homo sapiens
- 3000-22500 - - -
Sus scrofa
- 15750 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259876
PubChem 76333694
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