4-(5-P-TOLYLAMINO-[1,3,4]THIADIAZOL-2-YLSULFANYL)-BENZENESULFONYLCHLORIDE

/static/temp/default.svg

Search structure


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	FPSPMMRJLZVAKR-UHFFFAOYSA-N
Smiles	Cc1ccc(Nc2nnc(Sc3ccc(cc3)S(=O)(=O)Cl)s2)cc1
InChI	InChI=1S/C15H12ClN3O2S3/c1-10-2-4-11(5-3-10)17-14-18-19-15(23-14)22-12-6-8-13(9-7-12)24(16,20)21/h2-9H,1H3,(H,17,18)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H12ClN3O2S3
Molecular Weight	397.92
AlogP	4.91
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	133.86
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity	Reference
Anticonvulsant activity in Rattus norvegicus Wistar albino (rat) assessed as protection against maximal electroshock-induced convulsion at 30 mg/kg, ip measured after 30 min	Rattus norvegicus	16.66 %
Anticonvulsant activity in Rattus norvegicus Wistar albino (rat) assessed as inhibition of pentyleneterazole-induced colonic convulsion measured as onset of convulsion at 30 mg/kg, ip pretreated 30 min prior to pentylenetetrazole challenge (Rvb = 48.25 +/- 0.01 sec)	Rattus norvegicus	101.26 s
Anticonvulsant activity in Rattus norvegicus Wistar albino (rat) assessed as reduction in pentyleneterazole-induced mortality at 30 mg/kg, ip pretreated 30 min prior to pentylenetetrazole challenge	Rattus norvegicus	None
Antidepressant activity in Mus musculus (mouse) assessed as increase in mobile phase at 30 mg/kg, ip measured after 30 min by tail suspension test	Mus musculus	15.19 %
Antidepressant activity in Mus musculus (mouse) assessed as decrease in immobility at 30 mg/kg, ip measured after 30 min by despair swim test	Mus musculus	29.2 %
Analgesic activity in Mus musculus balb/cj (mouse) assessed as preference to open arm at 30 mg/kg, ip measured after 30 min by elevated pluze maze test	Mus musculus	7.58 %
Analgesic activity in Mus musculus balb/cj (mouse) assessed as time spent in open arm at 30 mg/kg, ip measured after 30 min by elevated pluze maze test (Rvb = 12.25 +/- 0.02 sec)	Mus musculus	22.2 s
Analgesic activity in Mus musculus Swiss (mouse) assessed as time spent in light chamber at 30 mg/kg, ip measured after 30 min by light and dark model test (Rvb = 130.2 +/- 0.01 sec)	Mus musculus	169.25 s
Anticonvulsant activity in Rattus norvegicus Wistar albino (rat) assessed as duration of tonic hind limb extensor at 30 mg/kg, ip measured after 30 min by maximal electroshock-induced convulsion test (Rvb = 15.71 +/- 0.01 sec)	Rattus norvegicus	8.01 s

Cross References

Resources	Reference
ChEMBL	CHEMBL2261768
PubChem	76330243

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).