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Antituberculosis agent-7

CAT: 0931-T75019-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T75019-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2874263-73-5
Target
Antifungal, Others, Antibacterial, Antibiotic
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antituberculosis agent-7, an oxetanyl-quinoline derivative, exhibits potent antibacterial activity against P. mirabilis with a minimum inhibitory concentration (MIC) of 31.25 μM, antifungal efficacy against A. niger with a MIC of 62.5 μM, and remarkable antimycobacterial activity with a MIC of 3.41 μM against M. tuberculosis H37Rv [1].
Smiles
O(CC1=CC(F)=CC(F)=C1)C2(COC2)C3=C(OC4=CC5=C(N=C4C)C(F)=CC=C5)C=CC=C3F
Molecular Formula
C26H19F4NO3
Molecular Weight
469.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antituberculosis agent-7
CAS Number2874263-73-5
PubChem CID166642472
IUPAC Name3-[2-[3-[(3,5-difluorophenyl)methoxy]oxetan-3-yl]-3-fluorophenoxy]-8-fluoro-2-methylquinoline
Molecular FormulaC26H19F4NO3
Molecular Weight469.4
XLogP5.1
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity672
SMILES
CC1=C(C=C2C=CC=C(C2=N1)F)OC3=C(C(=CC=C3)F)C4(COC4)OCC5=CC(=CC(=C5)F)F
InChI
InChI=1S/C26H19F4NO3/c1-15-23(10-17-4-2-6-21(30)25(17)31-15)34-22-7-3-5-20(29)24(22)26(13-32-14-26)33-12-16-8-18(27)11-19(28)9-16/h2-11H,12-14H2,1H3
InChIKey
YLGFHYCMWZAAJE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antituberculosis agent-7
CAS: 2874263-73-5
CID: 166642472
Formula: C26H19F4NO3
MW: 469.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.4
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass469.13010612
Monoisotopic Mass469.13010612
Topological Polar Surface Area40.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity672
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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