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Etofylline nicotinate

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
Etofylline nicotinate
DrugBank Accession Number
DB13842
Background

Etofylline nicotinate, a theophylline derivative, is a drug that causes vasodilation and relaxation of smooth muscle.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 329.316
Monoisotopic: 329.112403983
Chemical Formula
C15H15N5O4
Synonyms
Not Available
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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.
Not Available
Food Interactions
Not Available

Categories

ATC Codes
C04AD04 — Etofylline nicotinate
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 / Pyridinecarboxylic acids / Pyrimidones / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Lactams / Ureas / Carboxylic acid esters
show 7 more
Substituents
6-oxopurine / Alkaloid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SN6D1V68DL
CAS number
13425-39-3
InChI Key
ZWIAODBBEZGVPY-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3
IUPAC Name
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl pyridine-3-carboxylate
SMILES
CN1C2=C(N(CCOC(=O)C3=CC=CN=C3)C=N2)C(=O)N(C)C1=O

References

General References
Not Available
ChemSpider
75285
ChEBI
135405
ChEMBL
CHEMBL3707239
ZINC
ZINC000005425173
Wikipedia
Etofylline_nicotinate

Clinical Trials

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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 Solubility3.18 mg/mLALOGPS
logP0.46ALOGPS
logP0.042Chemaxon
logS-2ALOGPS
pKa (Strongest Basic)3.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area97.63 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity83.79 m3·mol-1Chemaxon
Polarizability31.86 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/MSsplash10-001i-0109000000-c044c71aeb0816ad221a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0391000000-604d4f463cf2cc4b6227
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0529000000-cf0b4a29c12ee287fccf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0391000000-0657981253e1986401b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-8935000000-9ef019d7055fe03ffab9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-7930000000-bfe81f0edc0ad903e7c2
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]-173.5118214
predicted
DarkChem Lite v0.1.0
[M-H]-172.6183
predicted
DeepCCS 1.0 (2019)
[M+H]+174.7561214
predicted
DarkChem Lite v0.1.0
[M+H]+174.9763
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.9207214
predicted
DarkChem Lite v0.1.0
[M+Na]+181.86264
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:49 / Updated at June 12, 2020 16:53