6-BROMO-7-HEPTYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-8,9-DIONE


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	RHNMCVSYBKAZRI-UHFFFAOYSA-N
Smiles	CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChI	InChI=1S/C18H19BrN2O2/c1-2-3-4-5-6-9-12-14(19)15-16(18(23)17(12)22)21-11-8-7-10-13(21)20-15/h7-8,10-11H,2-6,9H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H19BrN2O2
Molecular Weight	375.26
AlogP	4.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	51.44
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Inhibition of Chlamydomonas reinhardtii MZ4 photosystem II protein D1 Leu275Phe mutant assessed as DCIP-reduction in presense of DNP-INT	Chlamydomonas reinhardtii	239.88 nM
Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT	Chlamydomonas reinhardtii	251.19 nM
Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT	Chlamydomonas reinhardtii	50.12 nM
Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT	Chlamydomonas reinhardtii	549.54 nM
Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT	Chlamydomonas reinhardtii	295.12 nM
Non-competitive displacement of [14C]atrazine from Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction by double-reciprocal plot	Chlamydomonas reinhardtii	None
Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT	Chlamydomonas reinhardtii	158.49 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2270359
PubChem	76326853

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).