4-(4-PHENYLAMINO-6-PIPERIDIN-1-YL-[1,3,5]TRIAZINE-2-YLOXY)-CHROMEN-2-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	QJAZKSKHEARGRO-UHFFFAOYSA-N
Smiles	O=C1Oc2ccccc2C(=C1)Oc3nc(Nc4ccccc4)nc(n3)N5CCCCC5
InChI	InChI=1S/C23H21N5O3/c29-20-15-19(17-11-5-6-12-18(17)30-20)31-23-26-21(24-16-9-3-1-4-10-16)25-22(27-23)28-13-7-2-8-14-28/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,24,25,26,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H21N5O3
Molecular Weight	415.44
AlogP	5.47
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	89.47
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Aspergillus niger after 48 hr by agar plate method	Aspergillus niger	12.5 ug.mL-1
Antifungal activity against Candida albicans after 48 hr by agar plate method	Candida albicans	100.0 ug.mL-1
Antibacterial activity against Escherichia coli after 24 hr by agar plate method	Escherichia coli	25.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa after 24 hr by agar plate method	Pseudomonas aeruginosa	100.0 ug.mL-1
Antibacterial activity against Bacillus subtilis after 24 hr by agar plate method	Bacillus subtilis	50.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus after 24 hr by agar plate method	Staphylococcus aureus	100.0 ug.mL-1
Antifungal activity against Aspergillus niger after 48 hr by disk diffusion test	Aspergillus niger	21.0 mm
Antibacterial activity against Pseudomonas aeruginosa after 24 hr by disk diffusion test	Pseudomonas aeruginosa	16.0 mm
Antifungal activity against Candida albicans after 48 hr by disk diffusion test	Candida albicans	20.0 mm
Antibacterial activity against Escherichia coli after 24 hr by disk diffusion test	Escherichia coli	22.0 mm
Antibacterial activity against Bacillus subtilis after 24 hr by disk diffusion test	Bacillus subtilis	20.0 mm
Antibacterial activity against Staphylococcus aureus after 24 hr by disk diffusion test	Staphylococcus aureus	19.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2237551
PubChem	76315360

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).