4-(4-BROMOPHENYL)-N-(2-CHLOROPHENYL)-6-METHYL-2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE


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	FNUQLZPYHGPOSB-UHFFFAOYSA-N
Smiles	CC1=C(C(NC(=O)N1)c2ccc(Br)cc2)C(=O)Nc3ccccc3Cl
InChI	InChI=1S/C18H15BrClN3O2/c1-10-15(17(24)22-14-5-3-2-4-13(14)20)16(23-18(25)21-10)11-6-8-12(19)9-7-11/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H15BrClN3O2
Molecular Weight	420.69
AlogP	3.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	70.22
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Selectivity index, ratio of CC25 for African green monkey Vero cells to IC25 for Herpes simplex virus 1 KOS	None	936.0
Therapeutic index, ratio of CC50 for African green monkey Vero cells to IC50 for Herpes simplex virus 1 KOS	None	3.0
Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells after 72 hr by XTT assay	Chlorocebus aethiops	100000.0 nM	Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells after 72 hr by XTT assay	Chlorocebus aethiops	84.3 umol/L
Antiviral activity against Human herpesvirus 1 strain KOS infected Vero cells after 72 hr by plaque reduction assay	Human herpesvirus 1 strain KOS	32700.0 nM	Antiviral activity against Human herpesvirus 1 strain KOS infected Vero cells after 72 hr by plaque reduction assay	Human herpesvirus 1 strain KOS	0.09 umol/L

Cross References

Resources	Reference
ChEMBL	CHEMBL575175
PubChem	2874663

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).