Details of the Drug

General Information of Drug (ID: DMDC7TL)

Drug Name
4-benzyloxy-2'-hydroxychalcone
Synonyms
CHEMBL242078; (E)-3-(4-(benzyloxy)phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one; AC1O2DDI; SCHEMBL10768190; 4-benzyloxy-2''-hydroxychalcone; 2'-Hydroxy-4-(benzyloxy)chalcone; ZINC4775332; BDBM50241204; AKOS024335342; (E)-1-(2-hydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
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) 330.4
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H18O3
IUPAC Name
(E)-1-(2-hydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C/C(=O)C3=CC=CC=C3O
InChI
InChI=1S/C22H18O3/c23-21-9-5-4-8-20(21)22(24)15-12-17-10-13-19(14-11-17)25-16-18-6-2-1-3-7-18/h1-15,23H,16H2/b15-12+
InChIKey
PQZKTWBQDPHGOU-NTCAYCPXSA-N
Cross-matching ID
PubChem CID
6172473
TTD ID
D05UPM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_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
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibitory activity of prostaglandin E2 production by the synthetic 2'-hydroxychalcone analogues: Synthesis and SAR study. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1650-3.