[6-[7-(DIETHYLAMINO)-2-OXO-2H-CHROMEN-3-YL]IMIDAZO[2,1-B][1,3,4]THIADIAZOLE-2-[N-(DIMETHYLAMINOMETHINO)]SULFONAMIDO-5-YL]METHANOL


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	AJLWPBZGCIUQHA-WSDLNYQXSA-N
Smiles	CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4sc(nn4c3CO)S(=O)(=O)\N=C\N(C)C
InChI	InChI=1S/C21H24N6O5S2/c1-5-26(6-2)14-8-7-13-9-15(19(29)32-17(13)10-14)18-16(11-28)27-20(23-18)33-21(24-27)34(30,31)22-12-25(3)4/h7-10,12,28H,5-6,11H2,1-4H3/b22-12+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H24N6O5S2
Molecular Weight	504.58
AlogP	1.2
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	166.32
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity
Antibacterial activity against Bacillus subtilis assessed as growth inhibition after 18 hr by broth microdilution method	Bacillus subtilis	31.25 ug.mL-1
Antibacterial activity against Staphylococcus aureus assessed as growth inhibition after 18 hr by broth microdilution method	Staphylococcus aureus	31.25 ug.mL-1
Antibacterial activity against Escherichia coli assessed as growth inhibition after 18 hr by broth microdilution method	Escherichia coli	8.0 ug.mL-1
Antibacterial activity against Vibrio cholerae assessed as growth inhibition after 18 hr by broth microdilution method	Vibrio cholerae	8.0 ug.mL-1
Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition after 5 days by microplate alamar blue assay	Mycobacterium tuberculosis H37Rv	3.13 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2282800
PubChem	76312738

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).