General Information of Drug (ID: DMM1YBE)

Drug Name
PMID21444206C3j
Synonyms GTPL5738; BDBM50343446; 142893-EP2287165A2; 142893-EP2292620A2; 142893-EP2287166A2
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) 491.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H26FN5O5S
IUPAC Name
tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F
InChI
InChI=1S/C22H26FN5O5S/c1-22(2,3)33-21(29)27-9-7-14(8-10-27)32-20-16-12-26-28(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
FEAQKOJMPVAIBR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53630394
TTD ID
D0I2EL

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 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.