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Antituberculosis agent-5

CAT: 0804-HY-151514-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-151514-02Size:10 mg
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Description
Antituberculosis agent-5 (compound 52) is a nitrofuranylamide derivative, inhibits M. tuberculosis UDP-Gal mutase. Antituberculosis agent-5 inhibits Glf activity with an IC50 value of 99 μM/mL and resists tuberculosis (TB) with a MIC value of 1.6 μg/mL[1].
CAS Number
313981-44-1
UNSPSC
12352005
Hazard Statement
H315, H319
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antituberculosis-agent-5.html
Purity
99.76
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(C1=CC=C([N+]([O-])=O)O1)NCC2=CC=CC=C2OC
Molecular Formula
C13H12N2O5
Molecular Weight
276.24
Precautions
H315, H319
References & Citations
[1]Tangallapally RP, et al. Synthesis and evaluation of nitrofuranylamides as novel antituberculosis agents. J Med Chem. 2004 Oct 7;47 (21) :5276-83.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-(2-methoxybenzyl)-5-nitrofuran-2-carboxamide
CAS Number313981-44-1
PubChem CID779741
IUPAC NameN-[(2-methoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
Molecular FormulaC13H12N2O5
Molecular Weight276.24
XLogP2.2
Topological Polar Surface Area97.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity357
SMILES
COC1=CC=CC=C1CNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O5/c1-19-10-5-3-2-4-9(10)8-14-13(16)11-6-7-12(20-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKey
VZQIZHBNJHJIOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-methoxybenzyl)-5-nitrofuran-2-carboxamide
CAS: 313981-44-1
CID: 779741
Formula: C13H12N2O5
MW: 276.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.24
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass276.07462149
Monoisotopic Mass276.07462149
Topological Polar Surface Area97.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity357
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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