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BTZ043

CAT: 0013-GTR19161435-08Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19161435-08Size:500 mg
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Description
BTZ043 is a DprE1 inhibitor with nanomolar bactericidal activity against Mycobacterium tuberculosis in vitro. (In Vitro) :The MIC of BTZ043 against M. tuberculosis H37Rv and Mycobacterium smegmatis are 1 ng/mL (2.3 nM) and 4 ng/mL (9.2 nM), respectively. The in vitro activity of BTZ043 against 30 Nocardia brasiliensis isolates is also tested. The MIC50 and MIC90 values for BTZ043 are 0.125 and 0.25 μg/mL. The MIC for N. carnea ATCC 6847 is 0.003μg/mL, for N. transvalensis ATCC 6865 is 0.003μg/mL, for N. brasiliensis NCTC10300 is 0.03 μg/mL, and for N. brasiliensis HUJEG-1 is 0.125μg/mL. The MIC value for M. tuberculosis H37Rv is 0.000976 μg/mL. The MIC value of BTZ-043 is >64 μg/mL for Escherichia coli ATCC 25922 and S. aureus ATCC 29213. (In Vivo) :Four weeks of treatment with BTZ043 reduces the bacterial burden in the lungs and spleens by 1 and 2 logs, respectively, at the concentrations used. Additional results suggest that BTZ043 efficacy is time-rather than dose-dependent. Acute (5 g/kg) and chronic (25 and 250 mg/kg) toxicology studies in uninfected mice show that, even at the highest dose tested, there are no adverse anatomical, behavioral, or physiological effects after one month.
CAS Number
1161233-85-7
Purity
>98% (HPLC)
Solubility
DMSO : 13.3 mg/mL 30.83 mM
Smiles
C[C@H]1COC2 (O1) CCN (CC2) c1nc (=O) c2cc (cc (c2s1) [N+] (=O) [O-]) C (F) (F) F
Molecular Formula
C17H16F3N3O5S
Molecular Weight
431.39
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

2-((2S)-2-Methyl-1,4-dioxa-8-azaspiro(4.5)dec-8-yl)-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
CAS Number1161233-85-7
PubChem CID42609849
IUPAC Name2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.4
XLogP2.9
Topological Polar Surface Area122
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity720
SMILES
C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKey
GTUIRORNXIOHQR-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of 2-((2S)-2-Methyl-1,4-dioxa-8-azaspiro(4.5)dec-8-yl)-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
CAS: 1161233-85-7
CID: 42609849
Formula: C17H16F3N3O5S
MW: 431.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.4
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass431.07627628
Monoisotopic Mass431.07627628
Topological Polar Surface Area122 Ų
Heavy Atom Count29
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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