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Theodrenaline

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
Theodrenaline
DrugBank Accession Number
DB12927
Background

Theodrenaline is under investigation in clinical trial NCT01311414 (Effect of Cafedrine/Theodrenaline and Urapidil on Cerebral Oxygenation).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 375.385
Monoisotopic: 375.154268796
Chemical Formula
C17H21N5O5
Synonyms
  • Theodrenaline
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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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1,2-BenzodiazepineThe therapeutic efficacy of 1,2-Benzodiazepine can be decreased when used in combination with Theodrenaline.
AbametapirThe serum concentration of Theodrenaline can be increased when it is combined with Abametapir.
AbataceptThe metabolism of Theodrenaline can be increased when combined with Abatacept.
AbirateroneThe serum concentration of Theodrenaline can be increased when it is combined with Abiraterone.
AcebutololThe therapeutic efficacy of Acebutolol can be increased when used in combination with Theodrenaline.
Food Interactions
Not Available

Categories

ATC Codes
C01CA23 — Theodrenaline
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Xanthines
Alternative Parents
6-oxopurines / Alkaloids and derivatives / Catechols / Pyrimidones / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Aralkylamines / N-substituted imidazoles / Benzene and substituted derivatives / Vinylogous amides
show 11 more
Substituents
1,2-aminoalcohol / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 6-oxopurine / Alcohol / Alkaloid or derivatives / Amine / Aralkylamine / Aromatic alcohol / Aromatic heteropolycyclic compound
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
RW8PD99T8G
CAS number
13460-98-5
InChI Key
WMCMJIGLYZDKRN-UHFFFAOYSA-N
InChI
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
IUPAC Name
7-(2-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CN1C2=C(N(CCNCC(O)C3=CC(O)=C(O)C=C3)C=N2)C(=O)N(C)C1=O

References

General References
Not Available
PubChem Compound
71857
PubChem Substance
347829072
ChemSpider
64874
RxNav
31958
ChEBI
135580
ChEMBL
CHEMBL2107608
Wikipedia
Theodrenaline

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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Not AvailableCompletedNot AvailableHypotension1somestatusstop reasonjust information to hide
Not AvailableWithdrawnTreatmentCerebral Ischemia1somestatusstop reasonjust information to hide

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.71 mg/mLALOGPS
logP-0.2ALOGPS
logP-0.83Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)9.36Chemaxon
pKa (Strongest Basic)8.66Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area131.16 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity97.09 m3·mol-1Chemaxon
Polarizability37.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-004i-0009000000-469f52e78a2884548616
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0169000000-06c45ec652c76374a6cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0907000000-1208f92d2448a664a321
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0196000000-8b1e2c907771251a9e7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-1957000000-2118bffbbe5469acae32
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06vi-1792000000-37e57543d8e84f45ec06
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]-185.79375
predicted
DeepCCS 1.0 (2019)
[M+H]+188.28012
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.529
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:21 / Updated at February 21, 2021 18:54