Details of the Drug

General Information of Drug (ID: DMCL6H3)

Drug Name
PMID24900608C1
Synonyms GTPL7800; BDBM50443616
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 352.8
Topological Polar Surface Area (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H17ClN6
IUPAC Name
6-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
Canonical SMILES
C1CN(CCN1CC2=CN3C=C(C=CC3=N2)Cl)C4=NC=C(C=C4)C#N
InChI
InChI=1S/C18H17ClN6/c19-15-2-4-18-22-16(13-25(18)11-15)12-23-5-7-24(8-6-23)17-3-1-14(9-20)10-21-17/h1-4,10-11,13H,5-8,12H2
InChIKey
UGDJVSURAKMIPU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73211886
TTD ID
D0H4UN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
G-protein coupled receptor 39 (GPR39) TTTPCNU GPR39_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Chemical Probe Identification Platform for Orphan GPCRs Using Focused Compound Screening: GPR39 as a Case Example. ACS Med Chem Lett. 2013 Sep 16;4(11):1079-84.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7800).
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 105).
4 Discovery of 2-Pyridylpyrimidines as the First Orally Bioavailable GPR39 Agonists. ACS Med Chem Lett. 2014 Aug 4;5(10):1114-8.