4-AMINO-5-PHENYL-1,5-DIHYDRO-2H-CHROMENO[2,3-D]PYRIMIDINE-2-THIONE


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	HCXNVPKLBAALGD-UHFFFAOYSA-N
Smiles	NC1=NC(=S)NC2=C1C(c3ccccc3)c4ccccc4O2
InChI	InChI=1S/C17H13N3OS/c18-15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-16(14)20-17(22)19-15/h1-9,13H,(H3,18,19,20,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H13N3OS
Molecular Weight	307.37
AlogP	3.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	91.73
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Antifungal activity against Aspergillus niger MTCC 282 after 24 hr by serial dilution method	Aspergillus niger	125.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 25923 after 24 hr by serial dilution method	Staphylococcus aureus	250.0 ug.mL-1
Antibacterial activity against Streptococcus pyogenes MTCC 443 after 24 hr by serial dilution method	Streptococcus pyogenes	250.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa MTCC 441 after 24 hr by serial dilution method	Pseudomonas aeruginosa	125.0 ug.mL-1
Antibacterial activity against Escherichia coli ATCC 25922 after 24 hr by serial dilution method	Escherichia coli	125.0 ug.mL-1
Antitubercular activity against Mycobacterium tuberculosis H37Rv by agar microdilution method	Mycobacterium tuberculosis H37Rv	500.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2262803
PubChem	53389090

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).