Details of the Drug

General Information of Drug (ID: DMO69TS)

Drug Name
2-Amino-4,6-diphenyl-nicotinonitrile
Synonyms
2-amino-4,6-diphenylpyridine-3-carbonitrile; 2-Amino-4,6-diphenyl-nicotinonitrile; CHEMBL467387; 4604-06-2; CBDivE_000439; AC1LDJG4; TimTec1_000178; SCHEMBL4911494; CTK1D2047; DTXSID70349897; YFQVSTNNJZZYLY-UHFFFAOYSA-N; MolPort-000-994-643; HMS1534I02; C18H13N3; 2-amino-4,6-diphenylnicotinonitrile; ZINC18995588; STK831928; BDBM50262323; AKOS000286699; MCULE-4409959472; NCGC00175390-01; ST001238; EU-0034185; 2-Amino-4,6-diphenyl-3-pyridinecarbonitrile; 3-Pyridinecarbonitrile, 2-amino-4,6-diphenyl-; SR-01000395192; SR-01000395192-1
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) 271.3
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H13N3
IUPAC Name
2-amino-4,6-diphenylpyridine-3-carbonitrile
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=NC(=C2C#N)N)C3=CC=CC=C3
InChI
InChI=1S/C18H13N3/c19-12-16-15(13-7-3-1-4-8-13)11-17(21-18(16)20)14-9-5-2-6-10-14/h1-11H,(H2,20,21)
InChIKey
YFQVSTNNJZZYLY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
668105
CAS Number
4604-06-2
TTD ID
D0N2VO

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 A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2-Amino-6-furan-2-yl-4-substituted nicotinonitriles as A2A adenosine receptor antagonists. J Med Chem. 2008 Aug 14;51(15):4449-55.