[2-14C]-CYMOXANIL


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	XERJKGMBORTKEO-FVEHQIPISA-N
Smiles	CCNC(=O)N[14C](=O)\C(=N\OC)\C#N
InChI	InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+/i6+2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H10N4O3
Molecular Weight	200.17
AlogP	-0.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	103.58
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Drug metabolism in drug resistant Botryotinia fuckeliana mycelium assessed as metabolite IId level	Botryotinia fuckeliana	2.0 %ID
Drug metabolism in moderately drug sensitive Botryotinia fuckeliana mycelium assessed as metabolite IId level	Botryotinia fuckeliana	12.0 %ID
Drug metabolism in drug sensitive Botryotinia fuckeliana crude enzyme extracts assessed as metabolite IIc level after 20 min	Botryotinia fuckeliana	55.0 %
Drug level in drug resistant Botryotinia fuckeliana mycelium	Botryotinia fuckeliana	4.0 %
Drug metabolism in drug sensitive Botryotinia fuckeliana crude enzyme extracts assessed as metabolite IIa/IIb level after 20 min	Botryotinia fuckeliana	25.0 %
Drug metabolism in drug sensitive Botryotinia fuckeliana mycelium assessed as metabolite IIe level after 6 hr	Botryotinia fuckeliana	2.0 %ID
Drug metabolism in drug sensitive Botryotinia fuckeliana mycelium assessed as metabolite IIe level after 1 hr	Botryotinia fuckeliana	6.0 %ID
Drug metabolism in drug sensitive Botryotinia fuckeliana mycelium assessed as metabolite IId level after 6 hr	Botryotinia fuckeliana	32.0 %ID
Drug metabolism in drug sensitive Botryotinia fuckeliana mycelium assessed as metabolite IId level	Botryotinia fuckeliana	90.0 %
Drug metabolism in drug sensitive Botryotinia fuckeliana mycelium assessed as metabolite IIc level after 30 min	Botryotinia fuckeliana	6.0 %
Drug metabolism in drug sensitive Botryotinia fuckeliana mycelium assessed as metabolite IIa/IIb level after 6 hr	Botryotinia fuckeliana	40.0 %ID
Drug metabolism in drug sensitive Botryotinia fuckeliana mycelium assessed as metabolite Ia level after 1 hr	Botryotinia fuckeliana	3.0 %
Drug level in drug sensitive Botryotinia fuckeliana mycelium after 6 hr	Botryotinia fuckeliana	40.0 %
Drug level in drug sensitive Botryotinia fuckeliana mycelium after 15 min	Botryotinia fuckeliana	6.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2253319
PubChem	76315514

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).