Details of the Drug

General Information of Drug (ID: DMQY75B)

Drug Name
1,6-bis(4'-nitrophenyl)-hexa-1,3,5-triene
Synonyms
CHEMBL205899; 1,6-Bis(4-nitrophenyl)-1,3,5-hexatriene; AC1O1Q5Y; SCHEMBL9750443; ZINC3080662; BDBM50185989; AKOS024339803; 1,6-bis(4''-nitrophenyl)-hexa-1,3,5-triene; (1E,3E,5E)-1,6-Bis(4-nitrophenyl)-1,3,5-hexatriene
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): 1 Molecular Weight (mw) 322.3
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H14N2O4
IUPAC Name
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
Canonical SMILES
C1=CC(=CC=C1/C=C/C=C/C=C/C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H14N2O4/c21-19(22)17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(14-10-16)20(23)24/h1-14H/b2-1+,5-3+,6-4+
InChIKey
OYPMHQIMQGZDHK-CRQXNEITSA-N
Cross-matching ID
PubChem CID
6177872
ChEBI ID
CHEMBL205899
TTD ID
D0C1AU
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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 Synthesis of biphenyltrienes as probes for beta-amyloid plaques. J Med Chem. 2006 May 4;49(9):2841-4.