Details of the Drug

General Information of Drug (ID: DMRCAEI)

Drug Name

PMID21939274C2

Synonyms

GTPL5744

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

412.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C24H24N6O
IUPAC Name: 5-(4-cyano-3-methylphenyl)-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyridine-3-carbonitrile
Canonical SMILES: CC1=C(C=CC(=C1)C2=CC(=C(N=C2)N3CCC(CC3)C4=NC(=NO4)C(C)C)C#N)C#N
InChI: InChI=1S/C24H24N6O/c1-15(2)22-28-24(31-29-22)17-6-8-30(9-7-17)23-20(13-26)11-21(14-27-23)18-4-5-19(12-25)16(3)10-18/h4-5,10-11,14-15,17H,6-9H2,1-3H3
InChIKey: TXALYVIWRLTFFP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glucose-dependent insulinotropic receptor (GPR119)	TT7QNVC	GP119_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Oxidative metabolism of a quinoxaline derivative by xanthine oxidase in rodent plasma. Chem Res Toxicol. 2011 Dec 19;24(12):2207-16.