Details of the Drug

General Information of Drug (ID: DMPOAB7)

Drug Name
1,5-bis(4-hydroxyphenyl)penta-1,4-dien-3-one
Synonyms
3654-49-7; (1E,4E)-1,5-bis(4-hydroxyphenyl)penta-1,4-dien-3-one; 1,5-Bis(4-hydroxyphenyl)penta-1,4-dien-3-one; Bis-1,5-(4-Hydroxyphenyl)-1,4-Pentadien-3-one; 1,5-Bis-(4-hydroxyphenyl)-1,4-pentadien-3-one; CHEMBL129134; EINECS 222-896-4; AC1O5NFJ; 1,5-Di(p-hydroxyphenyl)-1,4-pentadien-3-one; 1,5-BIS(4-HYDROXYPHENYL)-1,4-PENTADIEN-3-ONE; 4,4'-Dihydroxydistyrylketon; ZINC6092599; BDBM50067044; AKOS015962226; CD-1056; M064; CC-03405; AC-16155; A823289; C-35230; 654B497; 1,5-Bis-(4-hydroxy-phenyl)-penta-1,4-dien-3-one; W-106603
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) 266.29
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H14O3
IUPAC Name
(1E,4E)-1,5-bis(4-hydroxyphenyl)penta-1,4-dien-3-one
Canonical SMILES
C1=CC(=CC=C1/C=C/C(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H/b11-5+,12-6+
InChIKey
FTEGUKWEUQPKIS-YDWXAUTNSA-N
Cross-matching ID
PubChem CID
6437306
ChEBI ID
CHEMBL129134
CAS Number
3654-49-7
TTD ID
D0J6RQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-activity relationships for the inhibition of recombinant human cytochromes P450 by curcumin analogues. Eur J Med Chem. 2008 Aug;43(8):1621-31.