Details of the Drug

General Information of Drug (ID: DM1T8IP)

Drug Name
2-(2,3-bis(2-chlorobenzyloxy)phenyl)acetic acid
Synonyms CHEMBL212860; 2-(2,3-bis(2-chlorobenzyloxy)phenyl)acetic acid; SCHEMBL5664165; JDODANGOYUAOQT-UHFFFAOYSA-N; BDBM50192463; 2,3-bis[(2-chlorophenyl)methoxy]benzeneacetic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.3
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H18Cl2O4
IUPAC Name
2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]acetic acid
Canonical SMILES
C1=CC=C(C(=C1)COC2=CC=CC(=C2OCC3=CC=CC=C3Cl)CC(=O)O)Cl
InChI
InChI=1S/C22H18Cl2O4/c23-18-9-3-1-6-16(18)13-27-20-11-5-8-15(12-21(25)26)22(20)28-14-17-7-2-4-10-19(17)24/h1-11H,12-14H2,(H,25,26)
InChIKey
JDODANGOYUAOQT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10126984
TTD ID
D08KLL

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 NMR structure of a potent small molecule inhibitor bound to human keratinocyte fatty acid-binding protein. J Med Chem. 2006 Aug 10;49(16):5013-7.