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Antitubercular agent-32

CAT: 0931-T63319-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T63319-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2498762-42-6
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antitubercular agent-32 is a Benzothiazinone derivative that inhibits Mycobacterium tuberculosis and exhibits good metabolic stability and water solubility. Antitubercular agent-32 can act on decaprenylphosphoryl-β-D-ribose 2'-oxidase (DprE1, IC50: 3.9 μM) and exhibits antitubercular effects.
Smiles
C(N1C2(CN(CC1)C=3SC=4C(C(=O)N3)=CC(S(C)(=O)=O)=CC4N(=O)=O)CC2)C5CCCCC5
Molecular Formula
C22H28N4O5S2
Molecular Weight
492.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antitubercular agent-32
CAS Number2498762-42-6
PubChem CID165412609
IUPAC Name2-[4-(cyclohexylmethyl)-4,7-diazaspiro[2.5]octan-7-yl]-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one
Molecular FormulaC22H28N4O5S2
Molecular Weight492.6
XLogP3.4
Topological Polar Surface Area150
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity933
SMILES
CS(=O)(=O)C1=CC2=C(C(=C1)[N+](=O)[O-])SC(=NC2=O)N3CCN(C4(C3)CC4)CC5CCCCC5
InChI
InChI=1S/C22H28N4O5S2/c1-33(30,31)16-11-17-19(18(12-16)26(28)29)32-21(23-20(17)27)24-9-10-25(22(14-24)7-8-22)13-15-5-3-2-4-6-15/h11-12,15H,2-10,13-14H2,1H3
InChIKey
WDMGWMXNDMKIHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antitubercular agent-32
CAS: 2498762-42-6
CID: 165412609
Formula: C22H28N4O5S2
MW: 492.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.6
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass492.15011235
Monoisotopic Mass492.15011235
Topological Polar Surface Area150 Ų
Heavy Atom Count33
Formal Charge0
Complexity933
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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