ISATIN


Synonyms	Isatin
UNII	82X95S7M06
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	JXDYKVIHCLTXOP-UHFFFAOYSA-N
Smiles	O=C1Nc2ccccc2C1=O
InChI	InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H5NO2
Molecular Weight	147.13
AlogP	0.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	46.17
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Inhibition of Brassica rapa subsp. oleifera root growth at 10 mg/L	Brassica rapa subsp. oleifera	24.0 %
Inhibition of Brassica rapa subsp. oleifera at 100 mg/L	Brassica rapa subsp. oleifera	52.0 %
Inhibition of Arabidopsis thaliana AHAS at 100 mg/L colorimetric assay	Arabidopsis thaliana	70.0 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) juveniles J2 assessed as paralysis after 1 day	Meloidogyne incognita	250.0 ug.mL-1
Nematicidal activity against Meloidogyne incognita (root-knot nematode) juveniles J2 assessed as paralysis after 1 hr	Meloidogyne incognita	250.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL326294
FDA SRS	82X95S7M06
PDB	ISN
PubChem	7054
SureChEMBL	SCHEMBL34016
ZINC	ZINC02047514

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).