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]
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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

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 Interaction Atlas (MIA)

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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)

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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.