Details of the Drug

General Information of Drug (ID: DM1BALV)

Drug Name

3-Bromo-2'-hydroxy-4-methoxychalcone

Synonyms

AC1ORO2M; CHEMBL492941; MolPort-000-648-211; ZINC5549056; STL192121; AKOS025268524; (E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

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)

333.18

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H13BrO3
IUPAC Name: (E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O)Br
InChI: InChI=1S/C16H13BrO3/c1-20-16-9-7-11(10-13(16)17)6-8-15(19)12-4-2-3-5-14(12)18/h2-10,18H,1H3/b8-6+
InChIKey: KXSKRIQLDQIBNJ-SOFGYWHQSA-N

Cross-matching ID

PubChem CID: 7729032
TTD ID: D00LWQ

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)

MIA Detail

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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)

MEA Detail

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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.