Details of the Drug

General Information of Drug (ID: DM1QKNU)

Drug Name
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
Synonyms 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid; 53N; DB07139; 3-[5-(3-nitrophenyl)thiophen-2-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) 277.3
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H11NO4S
IUPAC Name
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(S2)CCC(=O)O
InChI
InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
InChIKey
IHKCOKRMJRDWAL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25210476
DrugBank ID
DB07139
TTD ID
D0T2TW

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 Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.