4-(MORPHOLIN-4-YL)-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE

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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	ACKJOUNORABCHT-UHFFFAOYSA-N
Smiles	C1CN(CCO1)c2ncnc3c2cnn3c4ccccc4
InChI	InChI=1S/C15H15N5O/c1-2-4-12(5-3-1)20-15-13(10-18-20)14(16-11-17-15)19-6-8-21-9-7-19/h1-5,10-11H,6-9H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H15N5O
Molecular Weight	281.31
AlogP	2.07
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	56.07
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Antibacterial activity against Escherichia coli NCIM 2803 at 20 ug/ml after 24 hr by agar diffusion method	Escherichia coli	13.3 mm
Antibacterial activity against Bacillus subtilis NCIM 2545 at 20 ug/ml after 24 hr by agar diffusion method	Bacillus subtilis	12.8 mm
Antibacterial activity against Staphylococcus aureus NCIM 5021 at 20 ug/ml after 24 hr by agar diffusion method	Staphylococcus aureus	13.6 mm
Antibacterial activity against Staphylococcus epidermidis NCIM 2493 at 20 ug/ml after 24 hr by agar diffusion method	Staphylococcus epidermidis	12.7 mm
Cytotoxicity against Homo sapiens (human) G361 cells assessed as cell growth at 10'-7 M by SRB assay relative to control	Homo sapiens	100.0 %
Cytotoxicity against Homo sapiens (human) G361 cells assessed as cell growth at 10'-6 M by SRB assay relative to control	Homo sapiens	100.0 %
Cytotoxicity against Homo sapiens (human) G361 cells assessed as cell growth at 10'-5 M by SRB assay relative to control	Homo sapiens	100.0 %
Cytotoxicity against Homo sapiens (human) G361 cells assessed as cell growth at 10'-4 M by SRB assay relative to control	Homo sapiens	61.5 %
Cytotoxicity against Homo sapiens (human) G361 cells by SRB assay	Homo sapiens	100000.0 nM		Cytotoxicity against Homo sapiens (human) G361 cells by SRB assay	Homo sapiens	100000.0 nM		Cytotoxicity against Homo sapiens (human) G361 cells by SRB assay	Homo sapiens	100000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2282835
PubChem	735941
ZINC	ZINC00154599

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).