Details of the Drug

General Information of Drug (ID: DMX8U32)

Drug Name
2-(4-nitrophenyl)-5-(4-methoxyphenyl)thiophene
Synonyms CHEMBL205403; 2-(4-nitrophenyl)-5-(4-methoxyphenyl)thiophene
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) 311.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H13NO3S
IUPAC Name
2-(4-methoxyphenyl)-5-(4-nitrophenyl)thiophene
Canonical SMILES
COC1=CC=C(C=C1)C2=CC=C(S2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13NO3S/c1-21-15-8-4-13(5-9-15)17-11-10-16(22-17)12-2-6-14(7-3-12)18(19)20/h2-11H,1H3
InChIKey
JNOACYJDBPZIMJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10425576
TTD ID
D0H0AT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Amyloid beta A4 protein (APP) TTE4KHA A4_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
Amyloid beta A4 protein (APP) DTT APP 1.60E-02 -0.07 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and structure-activity relationship of novel thiophene derivatives for beta-amyloid plaque imaging. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1350-2.