Aspoxicillin

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
Aspoxicillin
Accession Number
DB13816
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
0745KNO26J
CAS number
63358-49-6
Weight
Average: 493.54
Monoisotopic: 493.163119403
Chemical Formula
C21H27N5O7S
InChI Key
BHELIUBJHYAEDK-OAIUPTLZSA-N
InChI
InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1
IUPAC Name
(2S,5R,6R)-6-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(methyl-C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES
[H][C@@](N)(CC(O)=NC)C(O)=N[C@@]([H])(C(O)=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=C(O)C=C1

Pharmacology

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

Interactions

Drug Interactions
DrugInteraction
(R)-warfarinAspoxicillin may increase the anticoagulant activities of (R)-warfarin.
(S)-WarfarinAspoxicillin may increase the anticoagulant activities of (S)-Warfarin.
4-hydroxycoumarinAspoxicillin may increase the anticoagulant activities of 4-hydroxycoumarin.
AcemetacinAcemetacin may decrease the excretion rate of Aspoxicillin which could result in a higher serum level.
AcenocoumarolAspoxicillin may increase the anticoagulant activities of Acenocoumarol.
Adenovirus type 7 vaccine liveThe therapeutic efficacy of Adenovirus type 7 vaccine live can be decreased when used in combination with Aspoxicillin.
AlcuroniumThe therapeutic efficacy of Alcuronium can be increased when used in combination with Aspoxicillin.
AmikacinThe serum concentration of Amikacin can be decreased when it is combined with Aspoxicillin.
Anthrax immune globulin humanThe therapeutic efficacy of Anthrax immune globulin human can be decreased when used in combination with Aspoxicillin.
Anthrax vaccineThe therapeutic efficacy of Anthrax vaccine can be decreased when used in combination with Aspoxicillin.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C13269
ChemSpider
64968
ChEBI
31240
ChEMBL
CHEMBL1318150
ATC Codes
J01CA19 — Aspoxicillin

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.101 mg/mLALOGPS
logP-0.69ALOGPS
logP-3.9ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.53ChemAxon
pKa (Strongest Basic)9.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.63 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity121.12 m3·mol-1ChemAxon
Polarizability47.59 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
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/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 peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Peptides
Alternative Parents
N-acyl-alpha amino acids and derivatives / Penams / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Thiazolidines / Tertiary carboxylic acid amides / Amino acids / Azetidines / Thiohemiaminal derivatives / Propargyl-type 1,3-dipolar organic compounds
show 10 more
Substituents
Alpha peptide / N-acyl-alpha amino acid or derivatives / Alpha-amino acid or derivatives / Penam / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Benzenoid / Beta-lactam / Tertiary carboxylic acid amide
show 29 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
peptide (CHEBI:31240)

Drug created on June 23, 2017 14:49 / Updated on May 01, 2019 13:13