(2S,2'S,5S,5'S)-3,3'-(4,4'-(ETHANE-1,2-DIYL)BIS(4,1-PHENYLENE))BIS(2-(3,4-DIMETHOXYPHENYL)-5-METHYLTHIAZOLIDIN-4-ONE)


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	XKLMJHQMYXPXON-XWDGWKTRSA-N
Smiles	COc1ccc(cc1OC)[C@@H]2S[C@@H](C)C(=O)N2c3ccc(CCc4ccc(cc4)N5[C@@H](S[C@@H](C)C5=O)c6ccc(OC)c(OC)c6)cc3
InChI	InChI=1S/C38H40N2O6S2/c1-23-35(41)39(37(47-23)27-13-19-31(43-3)33(21-27)45-5)29-15-9-25(10-16-29)7-8-26-11-17-30(18-12-26)40-36(42)24(2)48-38(40)28-14-20-32(44-4)34(22-28)46-6/h9-24,37-38H,7-8H2,1-6H3/t23-,24-,37-,38-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C38H40N2O6S2
Molecular Weight	684.86
AlogP	7.98
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	128.14
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	48.0

Assay Description	Organism	Bioactivity
Growth inhibition of Penicillium citrinum at 10 ppm after 96 hr by poisoned food technique	Penicillium citrinum	46.0 %
Growth inhibition of Penicillium citrinum at 1000 ppm after 96 hr by poisoned food technique	Penicillium citrinum	63.0 %
Growth inhibition of Penicillium citrinum at 100 ppm after 96 hr by poisoned food technique	Penicillium citrinum	55.0 %
Growth inhibition of Fusarium oxysporum at 10 ppm after 96 hr by poisoned food technique	Fusarium oxysporum	51.0 %
Growth inhibition of Fusarium oxysporum at 1000 ppm after 96 hr by poisoned food technique	Fusarium oxysporum	71.0 %
Growth inhibition of Fusarium oxysporum at 100 ppm after 96 hr by poisoned food technique	Fusarium oxysporum	58.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2268796
PubChem	11445349

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).