Details of the Drug

General Information of Drug (ID: DMFU1PK)

Drug Name

2-(2,3,4-trimethoxyphenyl)-1H-indene

Synonyms

CHEMBL228561; 2-(2,3,4-trimethoxyphenyl)-1H-indene

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)

282.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H18O3
IUPAC Name: 2-(2,3,4-trimethoxyphenyl)-1H-indene
Canonical SMILES: COC1=C(C(=C(C=C1)C2=CC3=CC=CC=C3C2)OC)OC
InChI: InChI=1S/C18H18O3/c1-19-16-9-8-15(17(20-2)18(16)21-3)14-10-12-6-4-5-7-13(12)11-14/h4-10H,11H2,1-3H3
InChIKey: ULQHBVJHLIJHLL-UHFFFAOYSA-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 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]
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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

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References

1	'Bridged' stilbene derivatives as selective cyclooxygenase-1 inhibitors. Bioorg Med Chem. 2007 Sep 15;15(18):6109-18.