6H,12H-5,11-METHANO-DIBENZO[B,F][1,5]DIAZOCINE-2,8-DICARBOXYLIC ACID DIETHYL ESTER


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	IMGULCKINNGNIT-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc2N3CN(Cc2c1)c4ccc(cc4C3)C(=O)OCC
InChI	InChI=1S/C21H22N2O4/c1-3-26-20(24)14-5-7-18-16(9-14)11-22-13-23(18)12-17-10-15(6-8-19(17)22)21(25)27-4-2/h5-10H,3-4,11-13H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H22N2O4
Molecular Weight	366.41
AlogP	3.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	59.08
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Antifungal activity against Aspergillus niger at 50 ug/ml after 72 hrs by disc diffusion method	Aspergillus niger	None
Antifungal activity against Penicillium at 50 ug/ml after 72 hrs by disc diffusion method	Penicillium	None
Antifungal activity against Candida albicans at 250 ug/ml after 72 hrs by disc diffusion method	Candida albicans	None
Antibacterial activity against Enterococcus faecalis at 250 ug/ml after 24 to 45 hrs by disc diffusion method	Enterococcus faecalis	20.0 mm
Antibacterial activity against Proteus vulgaris at 250 ug/ml after 24 to 45 hrs by disc diffusion method	Proteus vulgaris	13.0 mm
Antibacterial activity against Klebsiella pneumoniae at 250 ug/ml after 24 to 45 hrs by disc diffusion method	Klebsiella pneumoniae	13.0 mm
Antibacterial activity against Pseudomonas at 250 ug/ml after 24 to 45 hrs by disc diffusion method	Pseudomonas	20.0 mm
Antibacterial activity against Staphylococcus aureus at 250 ug/ml after 24 to 45 hrs by disc diffusion method	Staphylococcus aureus	20.0 mm
Antibacterial activity against Escherichia coli at 250 ug/ml after 24 to 45 hrs by disc diffusion method	Escherichia coli	20.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2272523
PubChem	10713936

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).