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Antituberculosis agent-6

CAT: 0931-T72262-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T72262-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2874263-72-4
Target
Antifungal, Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
Antituberculosis agent-6 is a potent antimycobacterial and antifungal compound with significant activity against M. tuberculosis (MIC of 3.49 μM) and A. niger (MIC of 62.50 μM), respectively. It also demonstrates high gastrointestinal (GI) absorption.
Smiles
O(CC1=CC=C(C#N)C=C1)C2(COC2)C3=C(OC4=CC5=C(N=C4C)C(F)=CC=C5)C=CC=C3F
Molecular Formula
C27H20F2N2O3
Molecular Weight
458.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antituberculosis agent-6
CAS Number2874263-72-4
PubChem CID166642471
IUPAC Name4-[[3-[2-fluoro-6-(8-fluoro-2-methylquinolin-3-yl)oxyphenyl]oxetan-3-yl]oxymethyl]benzonitrile
Molecular FormulaC27H20F2N2O3
Molecular Weight458.5
XLogP4.7
Topological Polar Surface Area64.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity733
SMILES
CC1=C(C=C2C=CC=C(C2=N1)F)OC3=C(C(=CC=C3)F)C4(COC4)OCC5=CC=C(C=C5)C#N
InChI
InChI=1S/C27H20F2N2O3/c1-17-24(12-20-4-2-6-22(29)26(20)31-17)34-23-7-3-5-21(28)25(23)27(15-32-16-27)33-14-19-10-8-18(13-30)9-11-19/h2-12H,14-16H2,1H3
InChIKey
AZZFDJSZPIGQKP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antituberculosis agent-6
CAS: 2874263-72-4
CID: 166642471
Formula: C27H20F2N2O3
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass458.14419883
Monoisotopic Mass458.14419883
Topological Polar Surface Area64.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity733
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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