General Information of Drug (ID: DMNJAV1)

Drug Name
2-(4-phenylbutyl)pyrido[2,3-d]pyrimidin-4(3H)-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) 279.34
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H17N3O
IUPAC Name
2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one
Canonical SMILES
C1=CC=C(C=C1)CCCCC2=NC3=C(C=CC=N3)C(=O)N2
InChI
InChI=1S/C17H17N3O/c21-17-14-10-6-12-18-16(14)19-15(20-17)11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H,18,19,20,21)
InChIKey
KGCFTSWBCFAQQI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135899247
TTD ID
D07XKG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nicotinic acid receptor (HCAR2) TTWNV8U HCAR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pyrido pyrimidinones as selective agonists of the high affinity niacin receptor GPR109A: optimization of in vitro activity. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5426-30.