Details of the Drug

General Information of Drug (ID: DM8RTBS)

Drug Name
2'-Hydroxychalcone
Synonyms
6'-hydroxychalcone; ACMC-1BLFY; 2-HYDROXY CHALCONE; 2-Propen-1-one, 1-(hydroxyphenyl)-3-phenyl-; SCHEMBL126857; CHEMBL1867065; CTK1E5803; CTK4B2371; MolPort-006-109-326; AETKQQBRKSELEL-UHFFFAOYSA-N; AC1L2476; ACT07806; CMLD2_000189; ANW-17633; MCULE-2929659613; TRA0032483; AN-6742; NCGC00017803-05; NCGC00017803-04; DB-021203; FT-0669974; FT-0612588; 2-Propen-1-one,1-(2-hydroxyphenyl)-3-phenyl-; 1-(2-hydroxyphenyl)-3-phenyl-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): 0 Molecular Weight (mw) 224.25
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H12O2
IUPAC Name
(E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
Canonical SMILES
C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O
InChI
InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+
InChIKey
AETKQQBRKSELEL-ZHACJKMWSA-N
Cross-matching ID
PubChem CID
638276
ChEBI ID
CHEMBL32147
CAS Number
888-12-0
TTD ID
D0S9YA
VARIDT ID
DR00820
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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]
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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.