Details of the Drug

General Information of Drug (ID: DMX5UKA)

Drug Name
PMID22115617C2c
Synonyms TMCB; 905105-89-7; TMCB/; GTPL8140; DTXSID50677589; MolPort-019-939-193; BS0265; BDBM50359846; ZINC58638742; ABP000318; AKOS024457742; K66
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 534.82
Topological Polar Surface Area (xlogp) 4.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H9Br4N3O2
IUPAC Name
2-[4,5,6,7-tetrabromo-2-(dimethylamino)benzimidazol-1-yl]acetic acid
Canonical SMILES
CN(C)C1=NC2=C(N1CC(=O)O)C(=C(C(=C2Br)Br)Br)Br
InChI
InChI=1S/C11H9Br4N3O2/c1-17(2)11-16-9-7(14)5(12)6(13)8(15)10(9)18(11)3-4(19)20/h3H2,1-2H3,(H,19,20)
InChIKey
PHAOTASRLQMKBE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46943415
CAS Number
905105-89-7
TTD ID
D0K6BI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Casein kinase II alpha (CSNK2A1) TTER6YH CSK21_HUMAN Inhibitor [1]
Casein kinase II alpha prime (CSNK2A2) TTR93NU CSK22_HUMAN Inhibitor [1]
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
Casein kinase II alpha (CSNK2A1) DTT CSNK2A1 6.82E-04 0.29 2.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 CK2alpha and CK2alpha' subunits differ in their sensitivity to 4,5,6,7-tetrabromo- and 4,5,6,7-tetraiodo-1H-benzimidazole derivatives. Eur J Med Chem. 2012 Jan;47(1):345-50.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Synthesis and protein kinase C inhibitory activities of acyclic balanol analogs that are highly selective for protein kinase C over protein kinase A. J Med Chem. 1996 Dec 20;39(26):5215-27.
4 Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid. Bioorg Med Chem Lett. 2009 Jun 1;19(11):2920-3.
5 4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. J Med Chem. 2006 Nov 2;49(22):6500-9.
6 Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo. ACS Med Chem Lett. 2013 Jul 3;4(8):800-5.
7 Adenosine-5'-carboxylic acid peptidyl derivatives as inhibitors of protein kinases. Bioorg Med Chem Lett. 1999 May 17;9(10):1447-52.
8 Imidazotriazinecarbonitriles useful as kinase inhibitors. US8940736.
9 Substituted pyrrolotriazines as protein kinase inhibitors. US8791257.