Details of the Drug

General Information of Drug (ID: DMIJGLB)

Drug Name
PMID27109571-Compound-19
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 408.9
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H18ClFN6
IUPAC Name
6-chloro-7-fluoro-4-phenyl-2-piperidin-1-yl-3-(2H-tetrazol-5-yl)quinoline
Canonical SMILES
C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=C2C4=NNN=N4)C5=CC=CC=C5)Cl)F
InChI
InChI=1S/C21H18ClFN6/c22-15-11-14-17(12-16(15)23)24-21(29-9-5-2-6-10-29)19(20-25-27-28-26-20)18(14)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,25,26,27,28)
InChIKey
APFHIGYPDALGOX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86683063
ChEBI ID
CHEMBL5268623
TTD ID
D0RZ9C
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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.