AMITROLE


Synonyms	Amitrole
UNII	ZF80H5GXUF
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	KLSJWNVTNUYHDU-UHFFFAOYSA-N
Smiles	Nc1nc[nH]n1
InChI	InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C2H4N4
Molecular Weight	84.08
AlogP	-0.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	0.0
Polar Surface Area	67.59
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	6.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of colored carotenoid formation in transgenic Nicotiana tabacum (tobacco) ET4-208	Nicotiana tabacum	72000.0 nM
Inhibition of colored carotenoid formation in Nicotiana tabacum (tobacco)	Nicotiana tabacum	68000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL232801
FDA SRS	ZF80H5GXUF
PDB	3TR
PubChem	1639
SureChEMBL	SCHEMBL28481
ZINC	ZINC16889962

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).