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
Topological Polar Surface Area (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
CAS Number
3654-49-7
TTD ID
D0J6RQ

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.
2 A study of the effects of large doses of glutethimide that were used for self-poisoning during pregnancy on human fetuses. Toxicol Ind Health. 2008 Feb-Mar;24(1-2):69-78.
3 Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
4 Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.
5 Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
6 Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) b... J Med Chem. 2009 Sep 24;52(18):5685-702.
7 Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
8 New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
9 Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.