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Tuberculosis inhibitor 6

CAT: 0804-HY-155648Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-155648Size:1 Each
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Description
Tuberculosis inhibitor 6 (compound 2c) is a 3-methoxy-2-phenylimidazo[1,2-b]pyridazine derivative that shows highly active against Mycobacterium tuberculosis (MIC90 of ≤1.66 μM) and Mycobacterium marinum (MIC90 of 2.65 μM) [1].
CAS Number
121041-08-5
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/tuberculosis-inhibitor-6.html
Solubility
10 mM in DMSO
Smiles
COC1=C(C2=CC=CC=C2)N=C3C=CC(SCC4=CC(OC)=CC=C4)=NN31
Molecular Formula
C21H19N3O2S
Molecular Weight
377.46
References & Citations
[1]Kyle D Farrell, et al. 3-Methoxy-2-phenylimidazo[1,2-b]pyridazines highly active against Mycobacterium tuberculosis and Mycobacterium marinum. Eur J Med Chem. 2023 Nov 5;259:115637.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tuberculosis inhibitor 6
CAS Number121041-08-5
PubChem CID54417720
IUPAC Name3-methoxy-6-[(3-methoxyphenyl)methylsulfanyl]-2-phenylimidazo[1,2-b]pyridazine
Molecular FormulaC21H19N3O2S
Molecular Weight377.5
XLogP4.6
Topological Polar Surface Area74
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity463
SMILES
COC1=CC=CC(=C1)CSC2=NN3C(=NC(=C3OC)C4=CC=CC=C4)C=C2
InChI
InChI=1S/C21H19N3O2S/c1-25-17-10-6-7-15(13-17)14-27-19-12-11-18-22-20(16-8-4-3-5-9-16)21(26-2)24(18)23-19/h3-13H,14H2,1-2H3
InChIKey
VYPJGBXICJNAOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tuberculosis inhibitor 6
CAS: 121041-08-5
CID: 54417720
Formula: C21H19N3O2S
MW: 377.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.5
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass377.11979803
Monoisotopic Mass377.11979803
Topological Polar Surface Area74 Ų
Heavy Atom Count27
Formal Charge0
Complexity463
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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