[2-(2-METHYL-5-NITRO-IMIDAZOL-1-YL)-ETHYL]-THIOPHEN-2-YLMETHYLENE-AMINE


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	BFJSHKKEUYAKBW-KPKJPENVSA-N
Smiles	Cc1ncc([N+](=O)[O-])n1CC\N=C\c2cccs2
InChI	InChI=1S/C11H12N4O2S/c1-9-13-8-11(15(16)17)14(9)5-4-12-7-10-3-2-6-18-10/h2-3,6-8H,4-5H2,1H3/b12-7+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H12N4O2S
Molecular Weight	264.3
AlogP	1.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	104.24
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Ratio of metronidazole IC50 to compound IC50 for Giardia intestinalis	Giardia intestinalis	5.0
Antifungal activity against Candida albicans ATCC 10231 after 24 hr by broth microdilution method	Candida albicans	2070000.0 nM
Antibacterial activity against Staphylococcus aureus ATCC 6538P after 24 hr by broth microdilution method	Staphylococcus aureus	7100000.0 nM
Antibacterial activity against Escherichia coli ATCC 8739 after 24 hr by broth microdilution method	Escherichia coli ATCC 8739	7100000.0 nM
Antibacterial activity against Clostridium sporogenes ATCC 19404 after 24 hr by broth microdilution method	Clostridium sporogenes	369000.0 nM
Antigiardial activity against Giardia intestinalis WB by trypan blue assay	Giardia intestinalis	830.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2238086

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).