ALLISAN


Synonyms	Allisan Dichloran
UNII	F0BE9UC5J7
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	BIXZHMJUSMUDOQ-UHFFFAOYSA-N
Smiles	Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H4Cl2N2O2
Molecular Weight	207.01
AlogP	2.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	71.84
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Toxicity in Mus musculus (mouse)	Mus musculus	1500.0 mg.kg-1
Antifungal actiivty against Botryotinia fuckeliana ACCC 30387 assessed as inhibition of radial growth after 3 days	Botryotinia fuckeliana	0.1 ug.mL-1
Antifungal activity against Penicillium brevicompactum Dierckx ITEM-449 after 72 hr by broth dilution method	Penicillium brevicompactum	25.0 ug.mL-1
Antifungal activity against Penicillium brevicompactum Dierckx ITEM-449 after 48 hr by broth dilution method	Penicillium brevicompactum	25.0 ug.mL-1
Antifungal activity against Penicillium brevicompactum Dierckx ITEM-449 after 24 hr by broth dilution method	Penicillium brevicompactum	12.5 ug.mL-1
Antifungal activity against Aspergillus parasiticus Speare ITEM-11 after 72 hr by broth dilution method	Aspergillus parasiticus	25.0 ug.mL-1
Antifungal activity against Aspergillus parasiticus Speare ITEM-11 after 48 hr by broth dilution method	Aspergillus parasiticus	25.0 ug.mL-1
Antifungal activity against Aspergillus parasiticus Speare ITEM-11 after 24 hr by broth dilution method	Aspergillus parasiticus	25.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana ITEM-966 after 72 hr by broth dilution method	Botryotinia fuckeliana	6.25 ug.mL-1
Antifungal activity against Botryotinia fuckeliana ITEM-966 after 48 hr by broth dilution method	Botryotinia fuckeliana	6.25 ug.mL-1
Antifungal activity against Botryotinia fuckeliana ITEM-966 after 24 hr by broth dilution method	Botryotinia fuckeliana	3.12 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL504381
FDA SRS	F0BE9UC5J7
PubChem	7430
SureChEMBL	SCHEMBL229362
ZINC	ZINC03860353

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).