4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-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 JGGKKHBCUKNJHM-JOBJLJCHSA-N
Smiles CCN(CC)CCNCC(=O)Oc1ccc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CNCCN(CC)CC)c(OC)c2)cc1OC
InChI
InChI=1S/C37H52N4O8/c1-7-40(8-2)21-19-38-26-36(44)48-32-17-13-28(23-34(32)46-5)11-15-30(42)25-31(43)16-12-29-14-18-33(35(24-29)47-6)49-37(45)27-39-20-22-41(9-3)10-4/h11-18,23-24,38-39H,7-10,19-22,25-27H2,1-6H3/b15-11+,16-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H52N4O8
Molecular Weight 680.83
AlogP 4.19
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 26.0
Polar Surface Area 135.74
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 49.0

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
- 19500 - - -
Homo sapiens
- 3000-24000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260073
PubChem 45028271
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