NAV

MRX-I

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

Identification

Generic Name
MRX-I
DrugBank Accession Number
DB12796
Background

MRX-I has been used in trials studying the treatment of Bacterial Infections.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 408.337
Monoisotopic: 408.104539468
Chemical Formula
C18H15F3N4O4
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

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tertiary alkylarylamines. These are tertiary amines where the nitrogen atom is linked to at least one alkyl group and at least one aryl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Tertiary alkylarylamines
Alternative Parents
Aniline and substituted anilines / Tetrahydropyridines / Fluorobenzenes / Oxazolidinones / Imidolactams / Aryl fluorides / Vinylogous amides / Isoxazoles / Heteroaromatic compounds / Carbamate esters
show 8 more
Substituents
Allylamine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Carbamic acid ester / Carbonyl group
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
B669M62ELP
CAS number
1112968-42-9
InChI Key
SULYVXZZUMRQAX-NSHDSACASA-N
InChI
InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1
IUPAC Name
1-{2,3,6-trifluoro-4-[(5S)-5-{[(1,2-oxazol-3-yl)amino]methyl}-2-oxo-1,3-oxazolidin-3-yl]phenyl}-1,2,3,4-tetrahydropyridin-4-one
SMILES
FC1=C(N2CCC(=O)C=C2)C(F)=C(F)C(=C1)N1C[C@H](CNC2=NOC=C2)OC1=O

References

General References
Not Available
PubChem Compound
25184541
PubChem Substance
347828973
ChemSpider
34217570
BindingDB
50017203
ChEMBL
CHEMBL3287379
PDBe Ligand
ZC0
PDB Entries
6wqn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBacterial Infections1

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 Solubility0.237 mg/mLALOGPS
logP2.24ALOGPS
logP2.55Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)17.59Chemaxon
pKa (Strongest Basic)1.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area87.91 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity97.18 m3·mol-1Chemaxon
Polarizability36.26 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-0a4i-0000900000-586cefcaa9ca69730ee6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0008900000-defd757d7afa450d9f35
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ir9-0039100000-487cc6b128e89e8d7184
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0129000000-fc62b945374a810ccc54
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-bb818e64ea80af43c512
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014u-2139100000-054a71e298da2dd293b1
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]-193.57552
predicted
DeepCCS 1.0 (2019)
[M+H]+195.93352
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.34444
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:20 / Updated at June 12, 2020 16:53