ETHYL 2-(HYDROXY(THIOPHEN-2-YL)METHYL)OXIRANE-2-CARBOXYLATE


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 ...


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

Structure


InChI Key	MOMTUKFNEOCDEX-UHFFFAOYSA-N
Smiles	CCOC(=O)C1(CO1)C(O)c2cccs2
InChI	InChI=1S/C10H12O4S/c1-2-13-9(12)10(6-14-10)8(11)7-4-3-5-15-7/h3-5,8,11H,2,6H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H12O4S
Molecular Weight	228.26
AlogP	0.94
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	87.3
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Antifungal activity against Aspergillus fumigatus at 100 ug/ml after 24 hr by disc diffusion method	Aspergillus fumigatus	10.0 mm
Antifungal activity against Candida albicans at 100 ug/ml after 24 hr by disk diffusion method	Candida albicans	9.0 mm
Growth inhibition of Mycobacterium tuberculosis H37Rv at 1 ug/ml after 4 weeks by Lowenstein-Jensen method	Mycobacterium tuberculosis H37Rv	None
Growth inhibition of Mycobacterium tuberculosis H37Rv at 10 ug/ml after 4 weeks by Lowenstein-Jensen method	Mycobacterium tuberculosis H37Rv	None
Growth inhibition of Mycobacterium tuberculosis H37Rv at 100 ug/ml after 4 weeks by Lowenstein-Jensen method	Mycobacterium tuberculosis H37Rv	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2235386
PubChem	76326097

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).