[5-METHYL-2-(4-METHYLSULFONYLPHENYL)-6-TRIFLUOROMETHYLPYRIMIDIN-4-YL]BENZYLAMINE


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	FDOPNLKNBDADAV-UHFFFAOYSA-N
Smiles	Cc1c(NCc2ccccc2)nc(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)C
InChI	InChI=1S/C20H18F3N3O2S/c1-13-17(20(21,22)23)25-19(15-8-10-16(11-9-15)29(2,27)28)26-18(13)24-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,24,25,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H18F3N3O2S
Molecular Weight	421.44
AlogP	4.99
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	80.33
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of COX2 in Homo sapiens (human) whole blood	Homo sapiens	55555876.01 nM		Inhibition of COX2 in Homo sapiens (human) whole blood	Homo sapiens	18.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL272862
PubChem	44456687

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).