Details of the Drug

General Information of Drug (ID: DMUR3FY)

Drug Name
PMID27109571-Compound-15
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 422.9
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H19ClN4OS
IUPAC Name
5-(6-chloro-4-phenyl-2-piperidin-1-ylquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione
Canonical SMILES
C1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=C2C4=NNC(=S)O4)C5=CC=CC=C5
InChI
InChI=1S/C22H19ClN4OS/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(29)28-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,29)
InChIKey
QNSIEZUINFOQFH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71555922
ChEBI ID
CHEMBL3970105
TTD ID
D08SNH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fatty acid-binding protein 4 (FABP4) TTHWMFZ FABP4_HUMAN Inhibitor [1]
Fatty acid-binding protein 5 (FABP5) TTNT2S6 FABP5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Fatty acid binding protein (FABP) inhibitors: a patent review (2012-2015).Expert Opin Ther Pat. 2016 Jul;26(7):767-76.