Details of the Drug

General Information of Drug (ID: DMST60D)

Drug Name

1,2-dihydro-3-(2,3,4-trimethoxyphenyl)naphthalene

Synonyms

CHEMBL229245; 1,2-dihydro-3-(2,3,4-trimethoxyphenyl)naphthalene

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)

296.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H20O3
IUPAC Name: 3-(2,3,4-trimethoxyphenyl)-1,2-dihydronaphthalene
Canonical SMILES: COC1=C(C(=C(C=C1)C2=CC3=CC=CC=C3CC2)OC)OC
InChI: InChI=1S/C19H20O3/c1-20-17-11-10-16(18(21-2)19(17)22-3)15-9-8-13-6-4-5-7-14(13)12-15/h4-7,10-12H,8-9H2,1-3H3
InChIKey: WOSGVZBVAWUJJN-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]

------------------------------------------------------------------------------------

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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

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