4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-METHOXY-4,1-PHENYLENE)BIS(2-(BIS(2-CHLOROETHYL)AMINO)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 UNDHDKCATDZAPE-FCXRPNKRSA-N
Smiles COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CN(CCCl)CCCl)c(OC)c2)ccc1OC(=O)CN(CCCl)CCCl
InChI
InChI=1S/C33H38Cl4N2O8/c1-44-30-19-24(5-9-28(30)46-32(42)22-38(15-11-34)16-12-35)3-7-26(40)21-27(41)8-4-25-6-10-29(31(20-25)45-2)47-33(43)23-39(17-13-36)18-14-37/h3-10,19-20H,11-18,21-23H2,1-2H3/b7-3+,8-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H38Cl4N2O8
Molecular Weight 732.48
AlogP 6.25
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 24.0
Polar Surface Area 111.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 47.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 5000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5000-19500 - - -
Sus scrofa
- 20000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260091
PubChem 60168006
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