Details of the Drug

General Information of Drug (ID: DMI2RH1)

Drug Name
3-(3-chloro-1H-pyrazol-5-yl)quinoxalin-2(1H)-one
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) 246.65
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H7ClN4O
IUPAC Name
3-(5-chloro-1H-pyrazol-3-yl)-1H-quinoxalin-2-one
Canonical SMILES
C1=CC=C2C(=C1)NC(=O)C(=N2)C3=NNC(=C3)Cl
InChI
InChI=1S/C11H7ClN4O/c12-9-5-8(15-16-9)10-11(17)14-7-4-2-1-3-6(7)13-10/h1-5H,(H,14,17)(H,15,16)
InChIKey
HKRYFPDYIBYUGZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135407706
TTD ID
D08AJS

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 Derivatives of 4-amino-6-hydroxy-2-mercaptopyrimidine as novel, potent, and selective A3 adenosine receptor antagonists. J Med Chem. 2008 Mar 27;51(6):1764-70.