Details of the Drug

General Information of Drug (ID: DMN9YOB)

Drug Name
4,5,6,7-tetrabromo-1H-benzo[d][1,2,3]triazole
Synonyms 4,5,6,7-tetrabromobenzotriazole
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 434.71
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6HBr4N3
IUPAC Name
4,5,6,7-tetrabromo-2H-benzotriazole
Canonical SMILES
C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br
InChI
InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
InChIKey
OMZYUVOATZSGJY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1694
CAS Number
17374-26-4
DrugBank ID
DB04462
TTD ID
D0O1YH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
AMP-activated protein kinase (AMPK) TTLAFZV AAPK1_HUMAN ; AAKB1_HUMAN ; AAKG1_HUMAN Inhibitor [1]
Casein kinase II alpha (CSNK2A1) TTER6YH CSK21_HUMAN Inhibitor [2]
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Inhibitor [1]
ERK activator kinase 1 (MEK1) TTIDAPM MP2K1_HUMAN Inhibitor [1]
Extracellular signal-regulated kinase 2 (ERK2) TT4TQBX MK01_HUMAN Inhibitor [1]
Glycogen synthase kinase-3 beta (GSK-3B) TTRSMW9 GSK3B_HUMAN Inhibitor [1]
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [1]
MAP kinase p38 (MAPK12) TTYT93M MK12_HUMAN Inhibitor [1]
Protein kinase C alpha (PRKCA) TTFJ8Q1 KPCA_HUMAN Inhibitor [1]
RAC-alpha serine/threonine-protein kinase (AKT1) TTWTSCV AKT1_HUMAN Inhibitor [1]
Rho-associated protein kinase 1 (ROCK1) TTZN7RP ROCK1_HUMAN Inhibitor [1]
Ribosomal protein S6 kinase beta-1 (S6K1) TTG0U4H KS6B1_HUMAN Inhibitor [1]
Serine/threonine-protein kinase Sgk1 (SGK1) TTTV8EJ SGK1_HUMAN Inhibitor [1]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_HUMAN Inhibitor [1]
Stress-activated protein kinase 2b (p38 beta) TT73U6C MK11_HUMAN Inhibitor [1]
Stress-activated protein kinase JNK1 (JNK1) TT0K6EO MK08_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
RING-box protein 2 (RNF7) OTMDBLP4 RBX2_HUMAN Post-Translational Modifications [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glycogen synthase kinase-3 beta (GSK-3B) DTT GSK3B 1.26E-01 -0.23 -0.77
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Optimization of protein kinase CK2 inhibitors derived from 4,5,6,7-tetrabromobenzimidazole. J Med Chem. 2004 Dec 2;47(25):6239-47.
2 Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid. Bioorg Med Chem Lett. 2009 Jun 1;19(11):2920-3.
3 CK2 phosphorylation of SAG at Thr10 regulates SAG stability, but not its E3 ligase activity. Mol Cell Biochem. 2007 Jan;295(1-2):179-88. doi: 10.1007/s11010-006-9287-3. Epub 2006 Jul 28.