PYRIBENCARB


UNII	49UMA0976P
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	CRFYLQMIDWBKRT-LPYMAVHISA-N
Smiles	COC(=O)NCc1cc(ccc1Cl)\C(=N\OCc2cccc(C)n2)\C
InChI	InChI=1S/C18H20ClN3O3/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3/h4-9H,10-11H2,1-3H3,(H,20,23)/b22-13+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H20ClN3O3
Molecular Weight	361.82
AlogP	3.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	72.81
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Antifungal activity against Botryotinia fuckeliana in Kidney bean assessed as Kidney bean gray mold diseased pods in field trials at 200 ug/ml 3 applications at 9 days intervals (Rvb = 21%)	Botryotinia fuckeliana	3.7 %
Antifungal activity against Botryotinia fuckeliana in Kidney bean assessed as Kidney bean gray mold diseased pods in field trials at 100 ug/ml 3 applications at 9 days intervals (Rvb = 21%)	Botryotinia fuckeliana	5.3 %
Antifungal activity against Botryotinia fuckeliana in Eggplant seedlings assessed as Eggplant gray mold diseased flowers and fruits in field trials at 200 ug/ml 3 applications at 7 days intervals (Rvb = 52.7%)	Botryotinia fuckeliana	3.4 %
Antifungal activity against Botryotinia fuckeliana in Eggplant seedlings assessed as Eggplant gray mold diseased flowers and fruits in field trials at 100 ug/ml 3 applications at 7 days intervals (Rvb = 52.7%)	Botryotinia fuckeliana	9.8 %
Systemic activity in against kidney bean gray mold assessed as drug transport from root to leaves at 1000 ug/ml measured after 3 days	Cucumis sativus	None
Translaminar activity against kidney bean gray mold assessed as drug transport in Phaseolus vulgaris (kidney bean) from adaxial to abaxial at 100 to 200 ug/ml measured after 3 days	Phaseolus vulgaris	None
Antifungal activity against Botryotinia fuckeliana in Cucumber seedlings cotyledon stage assessed as suppression of gray mold diseases measured after 7 days by rain fastness activity assay	Botryotinia fuckeliana	None
Antifungal activity against Botryotinia fuckeliana in Cucumber seedlings assessed as reduction of gray mold diseases	Botryotinia fuckeliana	0.006 ug.mL-1	Antifungal activity against Botryotinia fuckeliana in Cucumber seedlings assessed as reduction of gray mold diseases	Botryotinia fuckeliana	0.1 ug.mL-1
Antifungal activity against Botryotinia fuckeliana in Cucumber seedlings assessed as reduction gray mold diseases at 3 ug/ml compound spraying was performed 3 hr prior to inoculation by preventive effect assay	Botryotinia fuckeliana	72.1 %
Antifungal activity against Botryotinia fuckeliana in Cucumber seedlings assessed as reduction of gray mold diseases at 3 ug/ml compound spraying was performed 48 hr after inoculation by lesion development inhibitory assay	Botryotinia fuckeliana	88.5 %
Antifungal activity against Botryotinia fuckeliana in Cucumber seedlings assessed as reduction of gray mold diseases compound spraying was performed 3 hr prior to inoculation by preventive effect assay	Botryotinia fuckeliana	0.55 ug.mL-1
Antifungal activity against Botryotinia fuckeliana in Cucumber seedlings assessed as reduction of gray mold diseases at 3 ug/ml compound spraying was performed 24 hr after inoculation by curative effect assay	Botryotinia fuckeliana	80.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271594
FDA SRS	49UMA0976P
PubChem	11577870
SureChEMBL	SCHEMBL18875

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).