4-(5-BENZOYLAMINO-[1,3,4]-THIADIAZOLE-2YL-SULFANYL)-BENZENE SULFONYL CHLORIDE


Molecule Category	Free-form
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	HTGPXRNDXZEABJ-UHFFFAOYSA-N
Smiles	ClS(=O)(=O)c1ccc(Sc2nnc(NC(=O)c3ccccc3)s2)cc1
InChI	InChI=1S/C15H10ClN3O3S3/c16-25(21,22)12-8-6-11(7-9-12)23-15-19-18-14(24-15)17-13(20)10-4-2-1-3-5-10/h1-9H,(H,17,18,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H10ClN3O3S3
Molecular Weight	411.91
AlogP	3.66
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	150.94
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Anticonvulsant activity against maximal electroshock-induced seizures in Mus musculus Swiss albino (mouse) assessed as animals protected at 25 mg/kg	Mus musculus	0.0 %
Anxiolytic activity in Mus musculus Swiss albino (mouse) assessed as time spent in light chamber at 25 mg/kg by light-dark box test	Mus musculus	166.66 s
Anxiolytic activity in Mus musculus Swiss albino (mouse) assessed as time spent in open arm by elevated plus maze test	Mus musculus	34.11 s
Toxicity in Mus musculus Swiss albino (mouse) assessed as mortality at 25 mg/kg, po	Mus musculus	None
Anticonvulsant activity against pentylenetetrazole-induced seizures in Mus musculus Swiss albino (mouse) assessed as onset of seizures at 25 mg/kg, po administered 1 hr prior challenge	Mus musculus	102.26 s
Anticonvulsant activity against maximal electroshock-induced seizures in Mus musculus Swiss albino (mouse) assessed as time duration of tonic limb extensor at 25 mg/kg	Mus musculus	6.25 s
Antidepressant activity in Mus musculus Swiss albino (mouse) assessed as duration of immobility at 25 mg/kg, ip measured after 1 hr by forced swim test test relative to pretreatment	Mus musculus	-33.58 %
Antidepressant activity in Mus musculus Swiss albino (mouse) assessed as as increase in mobile phase at 25 mg/kg, ip measured after 1 hr by tail suspension test	Mus musculus	49.29 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2263292
PubChem	76312284

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).