2-CHLORO-5-(1,1,3-TRIOXO-1,3,4,5,6,7-HEXAHYDRO-1LAMBDA6-BENZO[D]ISOTHIAZOL-2-YL)-BENZOIC ACID ISOPROPYL ESTER


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	JRHFWWNBUNIGPF-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C3=C(CCCC3)S2(=O)=O
InChI	InChI=1S/C17H18ClNO5S/c1-10(2)24-17(21)13-9-11(7-8-14(13)18)19-16(20)12-5-3-4-6-15(12)25(19,22)23/h7-10H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H18ClNO5S
Molecular Weight	383.85
AlogP	3.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	89.13
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Scenedesmus acutus assessed as ethane production level per ml of packed cell volume at 10 uM after 20 hr by gas chromatography	Scenedesmus acutus	12.0 nmol/ml
Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll content by spectrophotometry	Scenedesmus acutus	501.19 nM
Growth inhibition of Scenedesmus acutus assessed as changes in packed cell volume after 20 min	Scenedesmus acutus	831.76 nM
Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. DK212MF (maize) seedlings assessed as protoporphyrin IX formation after 5 min by spectrophotometry	Zea mays	83.18 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2272852
PubChem	76327041

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).

2-CHLORO-5-(1,1,3-TRIOXO-1,3,4,5,6,7-HEXAHYDRO-1LAMBDA*6*-BENZO[D]ISOTHIAZOL-2-YL)-BENZOIC ACID ISOPROPYL ESTER

Structure

Physicochemical Descriptors

Cross References

2-CHLORO-5-(1,1,3-TRIOXO-1,3,4,5,6,7-HEXAHYDRO-1LAMBDA6-BENZO[D]ISOTHIAZOL-2-YL)-BENZOIC ACID ISOPROPYL ESTER