DI-O-(2-THIENOYL)ETHYLCURCUMIN

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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 OUSSCMZONPSGLV-UTLPMFLDSA-N
Smiles CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)c3cccs3)c(OCC)c2)ccc1OC(=O)c4cccs4
InChI
InChI=1S/C33H28O8S2/c1-3-38-28-19-22(11-15-26(28)40-32(36)30-7-5-17-42-30)9-13-24(34)21-25(35)14-10-23-12-16-27(29(20-23)39-4-2)41-33(37)31-8-6-18-43-31/h5-20H,3-4,21H2,1-2H3/b13-9+,14-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H28O8S2
Molecular Weight 616.7
AlogP 7.51
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 16.0
Polar Surface Area 161.68
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 23000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 23000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260072
PubChem 76326445
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