TBA-7371

/static/temp/default.svg

Search structure


Synonyms	AZ-7371 Tba-7371
Status
Molecule Category	UNKNOWN
UNII	R3T98GBE3C


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	VDRYGTNDKXIPSK-UHFFFAOYSA-N
Smiles	COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C
InChI	InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H21N5O3
Molecular Weight	355.4
AlogP	1.22
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	102.16
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Bioactivity

Mechanism of Action	Action	Reference
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase inhibitor	INHIBITOR	PubMed Other

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6A	-	6000	-	-	-
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6B	-	6000	-	-	-
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6C	-	6000	-	-	-
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6D	-	6000	-	-	-
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6G	-	6000	-	-	-
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6H	-	6000	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of Mycobacterium smegmatis thioredoxin 6xHis-tagged decaprenylphosphoryl-beta-D-ribose2'-epimerase1 overexpressed in Escherichia coli rossetta cells using farnesyl-phosphoryl-beta-D-ribofuranose as substrate	Mycobacterium smegmatis	10.0 nM
Inhibition of Mycobacterium smegmatis thioredoxin 6xHis-tagged decaprenylphosphoryl-beta-D-ribose2'-epimerase1 C394G mutant overexpressed in Escherichia coli rossetta cells using farnesyl-phosphoryl-beta-D-ribofuranose as substrate	Mycobacterium smegmatis	10.0 nM
Inhibition of Mycobacterium smegmatis thioredoxin 6xHis-tagged decaprenylphosphoryl-beta-D-ribose2'-epimerase 1 overexpressed in Escherichia coli rosetta cells using farnesyl-phosphoryl-beta-D-ribofuranose as substrate	Mycobacterium smegmatis	10.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3109802
DrugBank	DB16243
FDA SRS	R3T98GBE3C
PubChem	72792692
SureChEMBL	SCHEMBL16395186
ZINC	ZINC000103248024

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).