Details of the Drug

General Information of Drug (ID: DMDCE1M)

Drug Name
5,6,8-trichloroquinoline-4-one-3-carboxylic acid
Synonyms
5,6,8-trichloro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; AC1LEUE0; Oprea1_066465; CHEMBL553336; 5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic Acid; SCHEMBL19615682; MolPort-000-563-469; ZINC117346; STK970936
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) 292.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H4Cl3NO3
IUPAC Name
5,6,8-trichloro-4-oxo-1H-quinoline-3-carboxylic acid
Canonical SMILES
C1=C(C2=C(C(=C1Cl)Cl)C(=O)C(=CN2)C(=O)O)Cl
InChI
InChI=1S/C10H4Cl3NO3/c11-4-1-5(12)8-6(7(4)13)9(15)3(2-14-8)10(16)17/h1-2H,(H,14,15)(H,16,17)
InChIKey
DIMMLVONVUPWHB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
718154
CAS Number
302553-01-1
TTD ID
D0Y8CU

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]
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 Evaluation of 3-carboxy-4(1H)-quinolones as inhibitors of human protein kinase CK2. J Med Chem. 2006 Nov 2;49(22):6443-50.