4-AMINO-5-(2-PHENYLTHIAZOLE-4-YL)-2,4-DIHYDRO[1,2,4]TRIAZOLE-3-ONE


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	XBNXLJNANJUDLG-UHFFFAOYSA-N
Smiles	NN1C(=O)NN=C1c2csc(n2)c3ccccc3
InChI	InChI=1S/C11H9N5OS/c12-16-9(14-15-11(16)17)8-6-18-10(13-8)7-4-2-1-3-5-7/h1-6H,12H2,(H,15,17)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H9N5OS
Molecular Weight	259.29
AlogP	1.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	111.84
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Analgesic activity in Albino Mus musculus (mouse) assessed as inhibition of acetic acid-induced abdominal writhings at 25 mg/kg, po administered 50 min prior to acetic acid injection measured after 10 min	Mus musculus	19.69 %
Anti-inflammatory activity in carrageenan-induced paw edema Wistar albino Rattus norvegicus (rat) model assessed as change in paw volume at 25 mg/kg, po administered 1 hr prior to carrageenan-challenge measured after 3 hr by plethysmometer (Rvb = 1.200 +/-0.08 ml)	Rattus norvegicus	1.07 ml
Anti-inflammatory activity in carrageenan-induced paw edema Wistar albino Rattus norvegicus (rat) model assessed as change in paw volume at 25 mg/kg, po administered 1 hr prior to carrageenan-challenge measured after 2 hr by plethysmometer (Rvb = 1.110 +/-0.07 ml)	Rattus norvegicus	0.979 ml
Anti-inflammatory activity in carrageenan-induced paw edema Wistar albino Rattus norvegicus (rat) model assessed as change in paw volume at 25 mg/kg, po administered 1 hr prior to carrageenan-challenge measured after 1 hr by plethysmometer (Rvb = 0.900 +/-0.03 ml)	Rattus norvegicus	0.844 ml
Anti-inflammatory activity in Wistar albino Rattus norvegicus (rat) assessed as inhibition of carrageenan-induced paw edema at 25 mg/kg, po administered 1 hr prior to carrageenan-challenge measured after 3 hr by plethysmometer	Rattus norvegicus	19.04 %
Anti-inflammatory activity in Wistar albino Rattus norvegicus (rat) assessed as inhibition of carrageenan-induced paw edema at 25 mg/kg, po administered 1 hr prior to carrageenan-challenge measured after 2 hr by plethysmometer	Rattus norvegicus	23.14 %
Anti-inflammatory activity in Wistar albino Rattus norvegicus (rat) assessed as inhibition of carrageenan-induced paw edema at 25 mg/kg, po administered 1 hr prior to carrageenan-challenge measured after 1 hr by plethysmometer	Rattus norvegicus	15.15 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2298184
PubChem	76320536

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).