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Antituberculosis agent-8

CAT: 0804-HY-152138Size: 1 EachDry Ice: NoHazardous: No
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Description
Antituberculosis agent-8 (Compound 9i) is an antitubercular agent with an MIC of 3.53 μM (1.6 μg/mL) against M. tuberculosis H37Rv. Antituberculosis agent-8 also shows good antifungal activity against A. niger with an MIC of 62.50 μM[1].
CAS Number
2874263-74-6
UNSPSC
12352005
Target
Bacterial; Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antituberculosis-agent-8.html
Solubility
10 mM in DMSO
Smiles
CC1=NC2=C(C=CC=C2C=C1OC3=C(C(F)=CC=C3)C4(COC4)OCC5=CC=C(F)N=C5)F
Molecular Formula
C25H19F3N2O3
Molecular Weight
452.43
References & Citations
[1]Shinde A, et al. Synthesis, Characterization, and Antimicrobial Activity Screening of Some Novel 3- (2- (3- (Substituted benzyloxy) oxetan-3-yl) -3-fluorophenoxy) -8-fluoro-2-methylquinoline Derivatives as Potential Antimycobacterial Agents. ACS Omega. 2022 Dec 6;7 (50) :47096-47107.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antituberculosis agent-8
CAS Number2874263-74-6
PubChem CID166642473
IUPAC Name8-fluoro-3-[3-fluoro-2-[3-[(6-fluoro-3-pyridinyl)methoxy]oxetan-3-yl]phenoxy]-2-methylquinoline
Molecular FormulaC25H19F3N2O3
Molecular Weight452.4
XLogP4.3
Topological Polar Surface Area53.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity654
SMILES
CC1=C(C=C2C=CC=C(C2=N1)F)OC3=C(C(=CC=C3)F)C4(COC4)OCC5=CN=C(C=C5)F
InChI
InChI=1S/C25H19F3N2O3/c1-15-21(10-17-4-2-6-19(27)24(17)30-15)33-20-7-3-5-18(26)23(20)25(13-31-14-25)32-12-16-8-9-22(28)29-11-16/h2-11H,12-14H2,1H3
InChIKey
RJZWMLJLHAAMJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antituberculosis agent-8
CAS: 2874263-74-6
CID: 166642473
Formula: C25H19F3N2O3
MW: 452.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.4
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass452.13477696
Monoisotopic Mass452.13477696
Topological Polar Surface Area53.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity654
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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