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Tretoquinol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Tretoquinol
DrugBank Accession Number
DB13692
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 345.395
Monoisotopic: 345.157622845
Chemical Formula
C19H23NO5
Synonyms
  • Tretoquinol
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
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AcebutololThe therapeutic efficacy of Tretoquinol can be decreased when used in combination with Acebutolol.
AceclofenacThe risk or severity of hypertension can be increased when Aceclofenac is combined with Tretoquinol.
AcemetacinThe risk or severity of hypertension can be increased when Tretoquinol is combined with Acemetacin.
Acetylsalicylic acidThe risk or severity of hypertension can be increased when Acetylsalicylic acid is combined with Tretoquinol.
AclidiniumThe risk or severity of Tachycardia can be increased when Aclidinium is combined with Tretoquinol.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Tretoquinol hydrochloride anhydrous298SP836N418559-59-6UHSXRTHJCJGEKG-UQKRIMTDSA-N

Categories

ATC Codes
R03CC09 — TretoquinolR03AC09 — Tretoquinol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Sub Class
Benzylisoquinolines
Direct Parent
Benzylisoquinolines
Alternative Parents
Tetrahydroisoquinolines / Phenoxy compounds / Methoxybenzenes / Anisoles / Aralkylamines / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Dialkylamines / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Amine / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzylisoquinoline / Ether
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JIO3275WGI
CAS number
30418-38-3
InChI Key
RGVPOXRFEPSFGH-AWEZNQCLSA-N
InChI
InChI=1S/C19H23NO5/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/t14-/m0/s1
IUPAC Name
(1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES
COC1=CC(C[C@@H]2NCCC3=CC(O)=C(O)C=C23)=CC(OC)=C1OC

References

General References
Not Available
ChemSpider
59192
BindingDB
82503
ChEBI
135461
ChEMBL
CHEMBL174984
ZINC
ZINC000000000802
Wikipedia
Tretoquinol

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Tablet3 mg
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0986 mg/mLALOGPS
logP2.23ALOGPS
logP2.24Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.53Chemaxon
pKa (Strongest Basic)8.52Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area80.18 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity95 m3·mol-1Chemaxon
Polarizability37.16 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0109000000-866bbd830f8c3aeef600
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-a33f097588bb78015c43
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0109000000-41e203c403d819fe0f88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0019000000-62c4f8d4f08da5136cb6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-0749000000-0ee4268078364606d75c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0r03-1594000000-ebd189a7c43cbb3f2ca1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-182.78242
predicted
DeepCCS 1.0 (2019)
[M+H]+185.14043
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.33585
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:46 / Updated at February 21, 2021 18:54