Details of the Drug

General Information of Drug (ID: DMWKPJH)

Drug Name
AK198
Synonyms {2-[(4-Amino-2-Fluorobenzyl)carbamoyl]-5-Chlorophenoxy}acetic Acid; AK198; GTPL8637; 2-[2-[(4-amino-2-fluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
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): 0 Molecular Weight (mw) 352.74
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H14ClFN2O4
IUPAC Name
2-[2-[(4-amino-2-fluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
Canonical SMILES
C1=CC(=C(C=C1N)F)CNC(=O)C2=C(C=C(C=C2)Cl)OCC(=O)O
InChI
InChI=1S/C16H14ClFN2O4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8,19H2,(H,20,23)(H,21,22)
InChIKey
GFJYPJDGRCZNDI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91820714
TTD ID
D0K8NO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition. ACS Chem Biol. 2015 Jul 17;10(7):1637-42.