4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(2-(DIETHYLAMINO)ETHYLAMINO)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 LFISOHASIAJBPL-HBKJEHTGSA-N
Smiles CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CNCCN(CC)CC)c(OCC)c2)ccc1OC(=O)CNCCN(CC)CC
InChI
InChI=1S/C39H56N4O8/c1-7-42(8-2)23-21-40-28-38(46)50-34-19-15-30(25-36(34)48-11-5)13-17-32(44)27-33(45)18-14-31-16-20-35(37(26-31)49-12-6)51-39(47)29-41-22-24-43(9-3)10-4/h13-20,25-26,40-41H,7-12,21-24,27-29H2,1-6H3/b17-13+,18-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H56N4O8
Molecular Weight 708.88
AlogP 4.88
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 28.0
Polar Surface Area 135.74
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 51.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 10000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chlorocebus aethiops
- 5000 - - -
Homo sapiens
- 10000-14800 - - -
Sus scrofa
- 5800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259872
PubChem 45028273
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