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Chemical structure of TbPTR1 inhibitor 2

GC72510

TbPTR1 inhibitor 2

Also known as 6-methylsulfonyl-1,3-benzothiazol-2-amine

TbPTR1 inhibitor 2 (Compound 3a) is a PTR1 enzyme inhibitor, with IC50s of 34·2 and 32·9 μM for TbPTR1 and LmPTR1

ChemicalCAS17557-67-4MW228.29FormulaC8H8N2O2S2
CAS number
17557-67-4
Molecular weight
228.29
Formula
C8H8N2O2S2
Solubility
DMSO : 125 mg/mL (547·55 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
ZYHNHJAMVNINSY-UHFFFAOYSA-N
Catalogue number
GC72510
Brand
GLPBIO
Computed properties PubChem CID 87152 · XLogP 1.3 · TPSA 110 Ų · H-bond donors 1
XLogP
1.3
TPSA
110 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
1
Heavy atoms
14

SMILES CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)N

Computed descriptors from PubChem (CID 87152), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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