NAV

Tertatolol

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

Identification

Generic Name
Tertatolol
DrugBank Accession Number
DB13775
Background

Tertatolol is a beta blocker.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 295.44
Monoisotopic: 295.160599739
Chemical Formula
C16H25NO2S
Synonyms
  • Tertatolol
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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.
DrugInteraction
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interactions in your software
AbataceptThe metabolism of Tertatolol can be increased when combined with Abatacept.
AbirateroneThe metabolism of Tertatolol can be decreased when combined with Abiraterone.
AcarboseThe therapeutic efficacy of Acarbose can be increased when used in combination with Tertatolol.
AcebutololAcebutolol may increase the arrhythmogenic activities of Tertatolol.
AceclofenacAceclofenac may decrease the antihypertensive activities of Tertatolol.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Tertatolol hydrochloride9SDH60Z1NO33580-30-2LPBCJDNVLKNRAZ-UHFFFAOYSA-N

Categories

ATC Codes
C07AA16 — Tertatolol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiochromanes
Sub Class
Not Available
Direct Parent
Thiochromanes
Alternative Parents
1-benzothiopyrans / Alkylarylthioethers / Alkyl aryl ethers / Thiopyrans / Benzenoids / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / 1-benzothiopyran / Alcohol / Alkyl aryl ether / Alkylarylthioether / Amine / Aromatic heteropolycyclic compound / Aryl thioether / Benzenoid / Benzothiopyran
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9ZO341YQXP
CAS number
83688-84-0
InChI Key
HTWFXPCUFWKXOP-UHFFFAOYSA-N
InChI
InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
IUPAC Name
1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol
SMILES
CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2

References

General References
Not Available
Human Metabolome Database
HMDB0042026
ChemSpider
33875
BindingDB
50280934
RxNav
37840
ChEBI
135244
ChEMBL
CHEMBL434200
Wikipedia
Tertatolol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Tablet
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0221 mg/mLALOGPS
logP2.92ALOGPS
logP2.88Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.09Chemaxon
pKa (Strongest Basic)9.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.49 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity85.73 m3·mol-1Chemaxon
Polarizability34.15 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0awi-9540000000-7d57643b63964f828ea8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-0090000000-fd330ba66e69277aa8ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0490000000-99ef9ffd6676e1c477e8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9580000000-51e7fd0faca2ab8f7796
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-1930000000-3eb804a5b07ad59ea03d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9410000000-cffeca52cd548158eb72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014s-2910000000-c6a97a4fbbc3a9d03766
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]-184.1143506
predicted
DarkChem Lite v0.1.0
[M-H]-160.75407
predicted
DeepCCS 1.0 (2019)
[M+H]+183.4967506
predicted
DarkChem Lite v0.1.0
[M+H]+163.11208
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.0633506
predicted
DarkChem Lite v0.1.0
[M+Na]+169.20522
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 2D6
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Steroid hydroxylase activity
Specific Function
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic...
Gene Name
CYP2D6
Uniprot ID
P10635
Uniprot Name
Cytochrome P450 2D6
Molecular Weight
55768.94 Da
References
  1. Iwaki M, Niwa T, Bandoh S, Itoh M, Hirose H, Kawase A, Komura H: Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432. doi: 10.1016/j.dmpk.2016.08.007. Epub 2016 Sep 2. [Article]
  2. Brodde OE, Kroemer HK: Drug-drug interactions of beta-adrenoceptor blockers. Arzneimittelforschung. 2003;53(12):814-22. [Article]
  3. Sternieri E, Coccia CP, Pinetti D, Guerzoni S, Ferrari A: Pharmacokinetics and interactions of headache medications, part II: prophylactic treatments. Expert Opin Drug Metab Toxicol. 2006 Dec;2(6):981-1007. doi: 10.1517/17425255.2.6.981 . [Article]

Drug created at June 23, 2017 20:48 / Updated at February 21, 2021 18:54