Details of the Drug

General Information of Drug (ID: DMPBITK)

Drug Name
PMID21571530C7e
Synonyms GTPL5515
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): 3 Molecular Weight (mw) 533.9
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C25H23ClF3N5O3
IUPAC Name
N-[4-[5-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]butyl]-4-(1,8-naphthyridin-2-yl)butanamide
Canonical SMILES
C1=CC2=C(N=C1)N=C(C=C2)CCCC(=O)NCCCCC3=NN=C(O3)C4=CC(=C(C=C4)OC(F)(F)F)Cl
InChI
InChI=1S/C25H23ClF3N5O3/c26-19-15-17(10-12-20(19)37-25(27,28)29)24-34-33-22(36-24)8-1-2-13-30-21(35)7-3-6-18-11-9-16-5-4-14-31-23(16)32-18/h4-5,9-12,14-15H,1-3,6-8,13H2,(H,30,35)
InChIKey
RCSBCWXPGSPJNF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73755126
TTD ID
D0GC5Y

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Succinate receptor (SUCNR1) TT4FX9Y SUCR1_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of a potent and selective small molecule hGPR91 antagonist. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3596-602.