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TbPTR1 inhibitor 2

CAT: 0804-HY-W009689-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W009689-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TbPTR1 inhibitor 2 (Compound 3a) is a PTR1 enzyme inhibitor, with IC50s of 34.2 and 32.9 μM for TbPTR1 and LmPTR1. TbPTR1 inhibitor 2 has anti-parasitic activity against T. brucei (IC50: 34.2 μM) [1].
CAS Number
17557-67-4
UNSPSC
12352005
Hazard Statement
H301, H315, H319, H335
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/tbptr1-inhibitor-2.html
Purity
99.73
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
NC1=NC2=CC=C(S(=O)(C)=O)C=C2S1
Molecular Formula
C8H8N2O2S2
Molecular Weight
228.30
Precautions
H301, H315, H319, H335
References & Citations
[1]Linciano P, et al. Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J Med Chem. 2019 Apr 25;62 (8) :3989-4012.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-Benzothiazolamine, 6-(methylsulfonyl)-
CAS Number17557-67-4
PubChem CID87152
IUPAC Name6-methylsulfonyl-1,3-benzothiazol-2-amine
Molecular FormulaC8H8N2O2S2
Molecular Weight228.3
XLogP1.3
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity312
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)N
InChI
InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)
InChIKey
ZYHNHJAMVNINSY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Benzothiazolamine, 6-(methylsulfonyl)-
CAS: 17557-67-4
CID: 87152
Formula: C8H8N2O2S2
MW: 228.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight228.3
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass228.00271985
Monoisotopic Mass228.00271985
Topological Polar Surface Area110 Ų
Heavy Atom Count14
Formal Charge0
Complexity312
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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