Details of the Drug

General Information of Drug (ID: DMR21YD)

Drug Name

PMID21444206C8g

Synonyms

GTPL5739; BDBM50343443; 142925-EP2287165A2; 142925-EP2287166A2; 142925-EP2292620A2

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)

507.6

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C22H26FN5O4S2
IUPAC Name: tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylpiperidine-1-carboxylate
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F
InChI: InChI=1S/C22H26FN5O4S2/c1-22(2,3)32-21(29)27-9-7-14(8-10-27)33-20-16-12-26-28(19(16)24-13-25-20)18-6-5-15(11-17(18)23)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3
InChIKey: KRCCTTRJUJRZKA-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.