4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(3-(2-(DIETHYLAMINO)ETHYLAMINO)PROPANOATE)

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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 LCFNFIKGHNSMRJ-HBKJEHTGSA-N
Smiles CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CCNCCN(CC)CC)c(OCC)c2)ccc1OC(=O)CCNCCN(CC)CC
InChI
InChI=1S/C41H60N4O8/c1-7-44(8-2)27-25-42-23-21-40(48)52-36-19-15-32(29-38(36)50-11-5)13-17-34(46)31-35(47)18-14-33-16-20-37(39(30-33)51-12-6)53-41(49)22-24-43-26-28-45(9-3)10-4/h13-20,29-30,42-43H,7-12,21-28,31H2,1-6H3/b17-13+,18-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H60N4O8
Molecular Weight 736.94
AlogP 5.38
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 30.0
Polar Surface Area 135.74
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 53.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 7100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259875
PubChem 76326426
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