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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL1233807
CAS Number
905105-89-7
TTD ID
D0K6BI
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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]
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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.