4-(4-N,N-DIMETHYLBENZYLIDENE)-2-(N-ETHOXYPHTHALIMIDOAMINO)-7,7-DIPHENYLIMIDAZO[2',1':2,3][1,3]THIAZOLO[4,5-D]PYRIMIDIN-8(7H)-ONE

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Search structure


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	HQYCQIZXMSDTKY-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)c2nc(NCCON3C(=O)c4ccccc4C3=O)nc5N6C(=NC(C6=O)(c7ccccc7)c8ccccc8)Sc25
InChI	InChI=1S/C37H29N7O4S/c1-42(2)26-19-17-23(18-20-26)29-30-31(40-35(39-29)38-21-22-48-44-32(45)27-15-9-10-16-28(27)33(44)46)43-34(47)37(41-36(43)49-30,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20H,21-22H2,1-2H3,(H,38,39,40)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C37H29N7O4S
Molecular Weight	667.74
AlogP	6.83
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	145.63
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	49.0

Assay Description	Organism	Bioactivity	Reference
Activity index, Ratio of compound IZ to amphotericin-B IZ for Aspergillus fumigatus	Aspergillus fumigatus	0.8
Antifungal activity against Aspergillus fumigatus at 500 ppm	Aspergillus fumigatus	8.0 mm
Activity index, Ratio of compound IZ to amphotericin-B IZ for Candida albicans	Candida albicans	1.11
Antifungal activity against Candida albicans at 500 ppm	Candida albicans	19.0 mm
Activity index, Ratio of compound IZ to ciprofloxacin IZ for Pseudomonas aeruginosa	Pseudomonas aeruginosa	0.61
Antibacterial activity against Pseudomonas aeruginosa at 500 ppm	Pseudomonas aeruginosa	11.0 mm
Activity index, ratio of compound IZ to ciprofloxacin IZ for Proteus mirabilis	Proteus mirabilis	0.43
Antibacterial activity against Proteus mirabilis at 500 ppm	Proteus mirabilis	7.0 mm
Activity index, Ratio of compound IZ to ciprofloxacin IZ for Bacillus subtilis	Bacillus subtilis	0.58
Antibacterial activity against Bacillus subtilis at 500 ppm	Bacillus subtilis	10.0 mm
Activity index, Ratio of compound IZ to ciprofloxacin IZ for Escherichia coli	Escherichia coli	0.93
Antibacterial activity against Escherichia coli at 500 ppm	Escherichia coli	15.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2235146
PubChem	76326083

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).