Details of the Drug

General Information of Drug (ID: DMBMOI6)

Drug Name
WF-2421
Synonyms FR-900280
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 404.4
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H20N2O8
IUPAC Name
2-formamido-3-[3-[5-(2-formamido-1-hydroxyethyl)-2-hydroxyphenyl]-4-hydroxyphenyl]-3-hydroxypropanoic acid
Canonical SMILES
C1=CC(=C(C=C1C(CNC=O)O)C2=C(C=CC(=C2)C(C(C(=O)O)NC=O)O)O)O
InChI
InChI=1S/C19H20N2O8/c22-8-20-7-16(26)10-1-3-14(24)12(5-10)13-6-11(2-4-15(13)25)18(27)17(19(28)29)21-9-23/h1-6,8-9,16-18,24-27H,7H2,(H,20,22)(H,21,23)(H,28,29)
InChIKey
WQVWUCSBLUJLNT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
195567
CAS Number
128429-19-6
TTD ID
D09BHF

Molecular Interaction Atlas of This Drug


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

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic complication
ICD Disease Classification 5A2Y
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 WF-2421, a new aldose reductase inhibitor produced from a fungus, Humicola grisea. J Antibiot (Tokyo). 1991 Feb;44(2):130-5.