Details of the Drug

General Information of Drug (ID: DMVZQ6U)

Drug Name

PMID22545772C42

Synonyms

GTPL5735

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

420.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C21H24N8O2
IUPAC Name: 4-[[2-[(2S)-2-methyl-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
Canonical SMILES: C[C@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NOC(=N4)C(C)C
InChI: InChI=1S/C21H24N8O2/c1-14(2)19-26-21(27-31-19)28-6-7-29(15(3)12-28)20-24-10-18(11-25-20)30-13-16-4-5-23-9-17(16)8-22/h4-5,9-11,14-15H,6-7,12-13H2,1-3H3/t15-/m0/s1
InChIKey: UNGZTVLHLKAKQE-HNNXBMFYSA-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Use of small-molecule crystal structures to address solubility in a novel series of G protein coupled receptor 119 agonists: optimization of a lead and in vivo evaluation. J Med Chem. 2012 Jun 14;55(11):5361-79.