4-(4-BROMOPHENYL)-5-(4-CHLOROPHENYL)-2-[(DIETHYLAMINO)METHYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

/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	QVDVAMZGRVURBO-UHFFFAOYSA-N
Smiles	CCN(CC)CN1N=C(N(C1=S)c2ccc(Br)cc2)c3ccc(Cl)cc3
InChI	InChI=1S/C19H20BrClN4S/c1-3-23(4-2)13-24-19(26)25(17-11-7-15(20)8-12-17)18(22-24)14-5-9-16(21)10-6-14/h5-12H,3-4,13H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H20BrClN4S
Molecular Weight	451.81
AlogP	6.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	54.17
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity	Reference
Antibacterial activity against Micrococcus luteus ATCC 10240 assessed as growth inhibition by broth microdilution method	Micrococcus luteus	62.5 ug ml-1		Antibacterial activity against Micrococcus luteus ATCC 10240 assessed as growth inhibition by broth microdilution method	Micrococcus luteus	15.63 ug.mL-1
Antibacterial activity against Bacillus cereus ATCC 10876 assessed as growth inhibition by broth microdilution method	Bacillus cereus ATCC 10876	250.0 ug ml-1		Antibacterial activity against Bacillus cereus ATCC 10876 assessed as growth inhibition by broth microdilution method	Bacillus cereus ATCC 10876	31.25 ug.mL-1
Antibacterial activity against Bacillus subtilis ATCC 6633 assessed as growth inhibition by broth microdilution method	Bacillus subtilis	500.0 ug ml-1		Antibacterial activity against Bacillus subtilis ATCC 6633 assessed as growth inhibition by broth microdilution method	Bacillus subtilis	31.25 ug.mL-1
Antibacterial activity against Staphylococcus epidermidis ATCC 12228 assessed as growth inhibition by broth microdilution method	Staphylococcus epidermidis ATCC 12228	250.0 ug ml-1		Antibacterial activity against Staphylococcus epidermidis ATCC 12228 assessed as growth inhibition by broth microdilution method	Staphylococcus epidermidis ATCC 12228	31.25 ug.mL-1
Antibacterial activity against Staphylococcus aureus 14001 assessed as growth inhibition by broth microdilution method	Staphylococcus aureus	250.0 ug ml-1		Antibacterial activity against Staphylococcus aureus 14001 assessed as growth inhibition by broth microdilution method	Staphylococcus aureus	62.5 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa ATCC 9027 assessed as growth inhibition by broth microdilution method	Pseudomonas aeruginosa	None
Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition by broth microdilution method	Staphylococcus aureus	250.0 ug ml-1		Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition by broth microdilution method	Staphylococcus aureus	31.25 ug.mL-1
Antibacterial activity against Proteus mirabilis ATCC 12453 assessed as growth inhibition by broth microdilution method	Proteus mirabilis	None
Antibacterial activity against Klebsiella pneumoniae ATCC 13883 assessed as growth inhibition by broth microdilution method	Klebsiella pneumoniae	None
Antibacterial activity against Escherichia coli ATCC 25922 assessed as growth inhibition by broth microdilution method	Escherichia coli	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2298438
PubChem	71722085

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).