Details of the Drug

General Information of Drug (ID: DMK9743)

Drug Name

Trimetoquinol

Synonyms

Trimetoquinol; Trimethoquinol; Inolin; Trimetoquinol-hydrochloride; AQL 208; Trikvinol (triquinol) hydrochloride; l-Trimetoquinol; Trimetoquinol (VAN); Trimethoquinol (VAN); AQ-110; CCRIS 1913; Tretoquinol l-form hydrochloride; Tetroquinol; EINECS 242-423-5; NSC 288748; TRETOQUINOL HYDROCHLORIDE; (-)-Trimethoquinol; AC1L1GTS; C19H23NO5.HCl; CHEMBL542101; SCHEMBL1630263; L-1-(3,4,5-Trimethylbenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline; AQL-208; 1-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline hydroch

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

381.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

5

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C19H24ClNO5
IUPAC Name: 1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O.Cl
InChI: InChI=1S/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H
InChIKey: UHSXRTHJCJGEKG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 29137
CAS Number: 18559-63-2
TTD ID: D07KMN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-3 (ADRB3)	TTMXGCW	ADRB3_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Adrenergic receptor beta-3 (ADRB3)	DTT	ADRB3	7.81E-01	0.02	0.16

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and human beta-adrenoceptor activity of 1-(3,5-diiodo-4- methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-ol derivatives in vitro. J Med Chem. 2000 Feb 24;43(4):591-8.