Details of the Drug

General Information of Drug (ID: DM7BHYS)

Drug Name
2-(4-chloro-1H-benzo[d]imidazol-2-yl)quinoxaline
Synonyms CHEMBL426297; 2-(4-chloro-1H-benzo[d]imidazol-2-yl)quinoxaline
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) 280.71
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H9ClN4
IUPAC Name
2-(4-chloro-1H-benzimidazol-2-yl)quinoxaline
Canonical SMILES
C1=CC=C2C(=C1)N=CC(=N2)C3=NC4=C(N3)C=CC=C4Cl
InChI
InChI=1S/C15H9ClN4/c16-9-4-3-7-12-14(9)20-15(19-12)13-8-17-10-5-1-2-6-11(10)18-13/h1-8H,(H,19,20)
InChIKey
KBVMQLRZERGALQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11500124
TTD ID
D0N1PT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2-(Benzimidazol-2-yl)quinoxalines: a novel class of selective antagonists at human A(1) and A(3) adenosine receptors designed by 3D database search... J Med Chem. 2005 Dec 29;48(26):8253-60.