BTZ043

CAT: 1410-M17160-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No

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CAT#:1410-M17160-02Size:1 mL x 10 mM in DMSO

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Description

BTZ043 is a DprE1 inhibitor with nanomolar bactericidal activity against Mycobacterium tuberculosis in vitro.

CAS Number

1161233-85-7

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

431.39

Molecular Formula

C17H16F3N3O5S

Notes

Research use only, not for human use.

Receptor

DprE1

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 Number	1161233-85-7
PubChem CID	42609849
IUPAC Name	2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Molecular Formula	C17H16F3N3O5S
Molecular Weight	431.4
XLogP	2.9
Topological Polar Surface Area	122
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Heavy Atom Count	29
Formal Charge	0
Complexity	720

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

CAS: 1161233-85-7

CID: 42609849

Formula: C17H16F3N3O5S

MW: 431.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	431.4
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Exact Mass	431.07627628
Monoisotopic Mass	431.07627628
Topological Polar Surface Area	122 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	720
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes