Details of the Drug

General Information of Drug (ID: DMP9BZU)

Drug Name

2,4-dimethoxy-2'-hydroxychalcone

Synonyms

3-(2,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one; 36685-63-9; AC1L5NE0; NCIOpen2_004691; CTK1C4388

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

284.31

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H16O4
IUPAC Name: (E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES: COC1=CC(=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O)OC
InChI: InChI=1S/C17H16O4/c1-20-13-9-7-12(17(11-13)21-2)8-10-16(19)14-5-3-4-6-15(14)18/h3-11,18H,1-2H3/b10-8+
InChIKey: ORIBPRISLKRPRQ-CSKARUKUSA-N

Cross-matching ID

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 Interaction Atlas (MIA)

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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)

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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.