Details of the Drug

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]
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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

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]

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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.