CARPROPAMID


Molecule Category	Free-form
UNII	ZS46TAN742
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	RXDMAYSSBPYBFW-UHFFFAOYSA-N
Smiles	CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c2ccc(Cl)cc2
InChI	InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H18Cl3NO
Molecular Weight	334.67
AlogP	4.32
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	29.1
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Antifungal activity against wild type Magnaporthe oryzae Hoku-1 in rice seedlings assessed as preventive value of rice blast at 5 ug/ml systemic application at 22 to 30 degC by pot test	Magnaporthe oryzae	90.0 %
Antifungal activity against wild type Magnaporthe oryzae Hoku-1 in rice seedlings assessed as preventive value of rice blast at 5 ug/ml foliar spray at 26 degC by pot test	Magnaporthe oryzae	90.0 %
Antifungal activity against MBI-D-resistant Magnaporthe oryzae SW (OYU-1) with Val75Met SDH mutant in rice seedlings assessed as preventive value of rice blast at 5 ug/ml systemic application at 22 to 30 degC by pot test	Magnaporthe oryzae	40.0 %
Antifungal activity against MBI-D-resistant Magnaporthe oryzae SW (OYU-1) with Val75Met SDH mutant in rice seedlings assessed as preventive value of rice blast at 5 ug/ml foliar spray at 26 degC by pot test	Magnaporthe oryzae	40.0 %
Antifungal activity against Blumeria graminis in wheat plant assessed as lesion area of the disease at 500 ug/ml after 10 days	Blumeria graminis	80.0 %
Antifungal activity against Puccinia recondita in wheat plant assessed as lesion area of the disease at 500 ug/ml after 10 days	Puccinia recondita	80.0 %
Antifungal activity against Pseudoperonospora cubensis in cucumber assessed as lesion area of the disease at 500 ug/ml after 7 days	Pseudoperonospora cubensis	0.5 %
Antifungal activity against Botryotinia fuckeliana in cucumber cotyledon assessed as lesion area of the disease at 500 ug/ml after 4 days	Botryotinia fuckeliana	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270251
FDA SRS	ZS46TAN742
PubChem	153847
SureChEMBL	SCHEMBL22262

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).