2,2'-(4-(4-HYDROXY-3,5-DIMETHOXYBENZYLIDENE)-1,7-BIS(4-HYDROXY-3-METHOXYPHENYL)HEPTA-1,6-DIENE-3,5-DIYLIDENE)BIS(HYDRAZINECARBOXAMIDE)

/static/temp/default.svg Search structure
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 UNHFDGBROXBZLA-KXWAGWRBSA-N
Smiles COc1cc(\C=C\C(=N/NC(=O)N)\C(=Cc2cc(OC)c(O)c(OC)c2)\C(=N\NC(=O)N)\C=C\c3ccc(O)c(OC)c3)ccc1O
InChI
InChI=1S/C32H34N6O9/c1-44-26-14-18(7-11-24(26)39)5-9-22(35-37-31(33)42)21(13-20-16-28(46-3)30(41)29(17-20)47-4)23(36-38-32(34)43)10-6-19-8-12-25(40)27(15-19)45-2/h5-17,39-41H,1-4H3,(H3,33,37,42)(H3,34,38,43)/b9-5+,10-6+,35-22+,36-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H34N6O9
Molecular Weight 646.65
AlogP 3.63
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 13.0
Polar Surface Area 232.56
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.0986 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282406
CONTENTS