Details of the Drug

General Information of Drug (ID: DMXKL75)

Drug Name
3-(3-Benzoyl-1H-pyrrol-1-yl)propanoic acid
Synonyms CHEMBL602309; 3-(3-Benzoyl-1H-pyrrol-1-yl)propanoic 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) 243.26
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H13NO3
IUPAC Name
3-(3-benzoylpyrrol-1-yl)propanoic acid
Canonical SMILES
C1=CC=C(C=C1)C(=O)C2=CN(C=C2)CCC(=O)O
InChI
InChI=1S/C14H13NO3/c16-13(17)7-9-15-8-6-12(10-15)14(18)11-4-2-1-3-5-11/h1-6,8,10H,7,9H2,(H,16,17)
InChIKey
SZVSICYEXHCWBP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46229306
TTD ID
D0CX4E

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 Design and synthesis of novel series of pyrrole based chemotypes and their evaluation as selective aldose reductase inhibitors. A case of bioisoste... Bioorg Med Chem. 2010 Mar 15;18(6):2107-2114.