NAV

Zoliflodacin

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

Identification

Generic Name
Zoliflodacin
DrugBank Accession Number
DB12817
Background

Zoliflodacin has been used in trials studying the basic science and treatment of Gonorrhoea.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 487.444
Monoisotopic: 487.150326231
Chemical Formula
C22H22FN5O7
Synonyms
  • Zoliflodacin
External IDs
  • AZD-0914
  • AZD0914
  • ETX-0914
  • ETX0914
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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

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Hydroquinolines
Direct Parent
Hydroquinolines
Alternative Parents
Barbituric acid derivatives / Benzisoxazoles / Dialkylarylamines / Aralkylamines / N-acyl ureas / Oxazolidinones / Aryl fluorides / Benzenoids / Diazinanes / Imidolactams
show 13 more
Substituents
1,3-diazinane / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Barbiturate
show 35 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
FWL2263R77
CAS number
1620458-09-4
InChI Key
ZSWMIFNWDQEXDT-ZESJGQACSA-N
InChI
InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1
IUPAC Name
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5',15'-dioxa-2',14'-diazaspiro[1,5-diazinane-3,8'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(10'),11',13',16'-tetraene-2,4,6-trione
SMILES
[H][C@]12[C@H](C)O[C@H](C)CN1C1=C(CC22C(=O)NC(=O)NC2=O)C=C2C(ON=C2N2[C@@H](C)COC2=O)=C1F

References

General References
Not Available
PubChem Compound
76685216
PubChem Substance
347828988
ChemSpider
35013017
BindingDB
139376
ChEMBL
CHEMBL3544978
PDBe Ligand
R8U
Wikipedia
Zoliflodacin
PDB Entries
8bp2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentGonorrhea1
2CompletedTreatmentGonorrhea1
1CompletedBasic ScienceElectrocardiogram Repolarisation Abnormality / Gonococcal infections1
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedTreatmentGonorrhea2

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 Solubility0.631 mg/mLALOGPS
logP1.36ALOGPS
logP1.51Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.31Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area143.31 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity115.62 m3·mol-1Chemaxon
Polarizability46.27 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-000i-0000900000-51dd324a26561c7ef52d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05n3-0000900000-d6bda81d6a0f90bbe0c6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1002900000-ab7e2832c5058659348e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1000900000-23db7ca830a1878c6e02
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003l-0509500000-446b4c417c9c373fc6ef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00n0-3108900000-59f9e1c49175970660e1
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]-211.37875
predicted
DeepCCS 1.0 (2019)
[M+H]+213.58818
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.36203
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:29 / Updated at February 21, 2021 18:54