Details of the Drug

General Information of Drug (ID: DMEK65F)

Drug Name

L-249313

Synonyms

L-249313; CHEMBL52735; AC1N966E; SCHEMBL13932309; BDBM50059376; methyl 9-methyl-2-phenyl-5H-[1,2,4]triazolo[5,1-a][2,7]naphthyridine-6-carboxylate; 9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-a][2,7]naphthyridine-6-carboxylic acid methyl ester

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)

320.3

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H16N4O2
IUPAC Name: methyl 9-methyl-2-phenyl-5H-[1,2,4]triazolo[5,1-a][2,7]naphthyridine-6-carboxylate
Canonical SMILES: CN1C=CC2=C(CN3C(=NC(=N3)C4=CC=CC=C4)C2=C1)C(=O)OC
InChI: InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3
InChIKey: DBROFPXBIMMIMF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4355631
TTD ID: D0Y8SB

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 A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2-Alkynyl-8-aryl-9-methyladenines as novel adenosine receptor antagonists: their synthesis and structure-activity relationships toward hepatic gluc... J Med Chem. 2001 Jan 18;44(2):170-9.
2	The utilization of a unified pharmacophore query in the discovery of new antagonists of the adenosine receptor family. Bioorg Med Chem Lett. 2000 Jan 3;10(1):31-4.