Details of the Drug

General Information of Drug (ID: DM93RKC)

Drug Name
PMID15664838C18
Synonyms GTPL6536; BDBM12195
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): 1 Molecular Weight (mw) 504.6
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H30F2N4O2
IUPAC Name
2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
Canonical SMILES
C1CN(CCN1C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)CC(C(=O)N4CC5=CC=CC=C5C4)N
InChI
InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2
InChIKey
ZKIQFLSGMMYCGS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11375559
TTD ID
D02RDY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dipeptidyl peptidase 8 (DPP-8) TTJGLZF DPP8_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel isoindoline compounds for potent and selective inhibition of prolyl dipeptidase DPP8. Bioorg Med Chem Lett. 2005 Feb 1;15(3):687-91.