Details of the Drug

General Information of Drug (ID: DMR3Z1D)

Drug Name

2-(6-phenylhexyl)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)

307.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H21N3O
IUPAC Name: 2-(6-phenylhexyl)-3H-pyrido[2,3-d]pyrimidin-4-one
Canonical SMILES: C1=CC=C(C=C1)CCCCCCC2=NC3=C(C=CC=N3)C(=O)N2
InChI: InChI=1S/C19H21N3O/c23-19-16-12-8-14-20-18(16)21-17(22-19)13-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-12,14H,1-2,4,7,9,13H2,(H,20,21,22,23)
InChIKey: WWIOUCLIAKKTPW-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.