NAV

Cafedrine

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

Identification

Generic Name
Cafedrine
DrugBank Accession Number
DB12926
Background

Cafedrine 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: 357.414
Monoisotopic: 357.180089621
Chemical Formula
C18H23N5O3
Synonyms
  • Cafedrine
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
1,2-BenzodiazepineThe therapeutic efficacy of 1,2-Benzodiazepine can be decreased when used in combination with Cafedrine.
AbametapirThe serum concentration of Cafedrine can be increased when it is combined with Abametapir.
AbataceptThe metabolism of Cafedrine can be increased when combined with Abatacept.
AbirateroneThe serum concentration of Cafedrine can be increased when it is combined with Abiraterone.
AcebutololThe risk or severity of adverse effects can be increased when Acebutolol is combined with Cafedrine.
Food Interactions
Not Available

Categories

ATC Codes
C01CA21 — Cafedrine
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 / Phenylpropanes / Alkaloids and derivatives / Pyrimidones / Aralkylamines / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Ureas / Secondary alcohols
show 7 more
Substituents
1,2-aminoalcohol / 6-oxopurine / Alcohol / Alkaloid or derivatives / Amine / Aralkylamine / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0UYY5V4U2Q
CAS number
58166-83-9
InChI Key
UJSKUDDDPKGBJY-WFASDCNBSA-N
InChI
InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1
IUPAC Name
7-(2-{[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
C[C@H](NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C)[C@H](O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
5489638
PubChem Substance
347829071
ChemSpider
4590188
RxNav
47589
ChEBI
135510
ZINC
ZINC000001843137
Wikipedia
Cafedrine

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
Not AvailableCompletedNot AvailableHypotension1
Not AvailableWithdrawnTreatmentCerebral Ischemia1

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 Solubility1.56 mg/mLALOGPS
logP0.89ALOGPS
logP0.6Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.89Chemaxon
pKa (Strongest Basic)9.43Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area90.7 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity97.55 m3·mol-1Chemaxon
Polarizability37.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0006-0009000000-eb6df912b6f261e9c158
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0249000000-5c5a213b9033e9ce63a4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0903000000-20a0853b8775aa1e63d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fka-0192000000-10646b165ee43699efac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0293000000-0481d02ab9469c4f2d8e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00bi-3964000000-10b130fbec8c82e167c4
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]-178.8217
predicted
DeepCCS 1.0 (2019)
[M+H]+181.17967
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.95615
predicted
DeepCCS 1.0 (2019)

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