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Chemical structure of TES-991

GC31342

TES-991

Also known as 6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

TES-991 is a potent and selective human α?Amino-β-carboxymuconate-ε-semialdehyde Decarboxylase (ACMSD) inhibitor, with an IC50 of 3 nM

ChemicalCAS1883602-20-7MW393.45FormulaC17H11N7OS2
CAS number
1883602-20-7
Molecular weight
393.45
Formula
C17H11N7OS2
Solubility
DMSO ： 62·5 mg/mL (158·85 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
VCDQAPTULMMFKX-UHFFFAOYSA-N
Catalogue number
GC31342
Brand
GLPBIO
Computed properties PubChem CID 137142884 · XLogP 2.2 · TPSA 173 Ų · H-bond donors 2
XLogP
2.2
TPSA
173 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
27

SMILES C1=CC(=CC(=C1)C2=NNN=N2)CSC3=NC(=C(C(=O)N3)C#N)C4=CC=CS4

Computed descriptors from PubChem (CID 137142884), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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