Details of the Drug

General Information of Drug (ID: DMJW4CS)

Drug Name
2-aminoquinazoline-4-carboxy-(4-bromophenyl)amide
Synonyms CHEMBL235988; 2-aminoquinazoline-4-carboxy-(4-bromophenyl)amide
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) 343.18
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H11BrN4O
IUPAC Name
2-amino-N-(4-bromophenyl)quinazoline-4-carboxamide
Canonical SMILES
C1=CC=C2C(=C1)C(=NC(=N2)N)C(=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C15H11BrN4O/c16-9-5-7-10(8-6-9)18-14(21)13-11-3-1-2-4-12(11)19-15(17)20-13/h1-8H,(H,18,21)(H2,17,19,20)
InChIKey
DYTZVUGMYADHJM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24749595
TTD ID
D0Z2CL

Molecular Interaction Atlas of This Drug


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

References

1 Scouting human A3 adenosine receptor antagonist binding mode using a molecular simplification approach: from triazoloquinoxaline to a pyrimidine sk... J Med Chem. 2007 Dec 27;50(26):6596-606.