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Chemical structure of PTP1B-IN-2

GC31324

PTP1B-IN-2

Also known as methyl 5-[benzylsulfonyl-[[4-[(2-methoxy-2-oxoethyl)-methylsulfonylamino]phenyl]methyl]amino]-2-[(4-methylphenyl)methoxy]benzoate

PTP1B-IN-2 is a potent protein tyrosine phosphatase 1B (PTP1B) inhibitor with an IC50 of 50 nM

ChemicalCAS1919853-46-5MW680.79FormulaC34H36N2O9S2
CAS number
1919853-46-5
Molecular weight
680.79
Formula
C34H36N2O9S2
Solubility
DMSO ： ≥ 100 mg/mL (146·89 mM)
InChIKey
IPNJQCVHNPGYOX-UHFFFAOYSA-N
Catalogue number
GC31324
Brand
GLPBIO
Computed properties PubChem CID 127050086 · XLogP 4.8 · TPSA 153 Ų · H-bond donors 0
XLogP
4.8
TPSA
153 Ų
H-bond donors
0
H-bond acceptors
11
Rotatable bonds
16
Heavy atoms
47

SMILES CC1=CC=C(C=C1)COC2=C(C=C(C=C2)N(CC3=CC=C(C=C3)N(CC(=O)OC)S(=O)(=O)C)S(=O)(=O)CC4=CC=CC=C4)C(=O)OC

Computed descriptors from PubChem (CID 127050086), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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