Ambroxol acefyllinate

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

Identification

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Name
Ambroxol acefyllinate
Accession Number
DB13141
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • Acebrophylline
  • Ambromucil
  • Ambroxol theophyllinacetate
  • Broncomnes
  • Surfolase
External IDs
179118-73-1
Categories
UNII
0HM1E174TN
CAS number
96989-76-3
Weight
Average: 616.311
Monoisotopic: 614.048794
Chemical Formula
C22H28Br2N6O5
InChI Key
IPUHJDQWESJTGD-NJJJQDLFSA-N
InChI
InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)/t10-,11+;
IUPAC Name
(1s,4s)-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol; 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid
SMILES
CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.NC1=C(Br)C=C(Br)C=C1CN[C@@H]1CC[C@H](O)CC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
176595
PubChem Substance
347829258
ChemSpider
58829634

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Males1
1CompletedTreatmentHealthy Volunteers1
3CompletedTreatmentAcute Tracheobronchitis1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility14.7 mg/mLALOGPS
logP-0.8ALOGPS
logP2.65ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)15.26ChemAxon
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area58.28 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity81.94 m3·mol-1ChemAxon
Polarizability32.18 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alpha amino acids and derivatives / 6-oxopurines / Alkaloids and derivatives / Benzylamines / Phenylmethylamines / 2-bromoanilines / Aralkylamines / Bromobenzenes / Cyclohexylamines / Pyrimidones
show 18 more
Substituents
Xanthine / 6-oxopurine / Alpha-amino acid or derivatives / Purinone / Alkaloid or derivatives / Phenylmethylamine / Benzylamine / 2-bromoaniline / Aniline or substituted anilines / Aralkylamine
show 39 more
Molecular Framework
Not Available
External Descriptors
Not Available

Enzymes

Kind
Protein group
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...

Components:

Drug created on November 02, 2016 15:11 / Updated on May 01, 2019 11:39