Details of the Drug

General Information of Drug (ID: DM9YVPU)

Drug Name

PMID21444206C23

Synonyms

GTPL5740; BDBM50343444

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): 1

Molecular Weight (mw)

507.5

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C22H26FN5O6S
IUPAC Name: tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2NC(=O)N3C4=C(C=C(C=C4)S(=O)(=O)C)F
InChI: InChI=1S/C22H26FN5O6S/c1-22(2,3)34-21(30)27-9-7-13(8-10-27)33-19-17-18(24-12-25-19)28(20(29)26-17)16-6-5-14(11-15(16)23)35(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,26,29)
InChIKey: AXLNAZYMBNKFJO-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	Discovery of fused bicyclic agonists of the orphan G-protein coupled receptor GPR119 with in vivo activity in rodent models of glucose control. Bioorg Med Chem Lett. 2011 May 15;21(10):3134-41.