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Chemical structure of h-NTPDase-IN-4

GC73593

h-NTPDase-IN-4

Also known as 4,7-bis[3,5-bis(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine

h-NTPDase-IN-4 (compound 4c) is a pan-inhibitor of NTPDase with IC50s of 3·58 μM (h-NTPDase1), 10·21 μM (h-NTPDase2), 0·13 μM (h-NTPDase3), 13·57 μM (h- NTPDase8)

ChemicalCAS2939933-09-0MW560.36FormulaC22H8F12N2S
CAS number
2939933-09-0
Molecular weight
560.36
Formula
C22H8F12N2S
Solubility
DMF ： 100 mg/mL (178·46 mM; Need ultrasonic)
InChIKey
TYDAPAGFPMDHHZ-UHFFFAOYSA-N
Catalogue number
GC73593
Brand
GLPBIO
Computed properties PubChem CID 168510598 · XLogP 8.1 · TPSA 54 Ų · H-bond donors 0
XLogP
8.1
TPSA
54 Ų
H-bond donors
0
H-bond acceptors
15
Rotatable bonds
2
Heavy atoms
37

SMILES C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=CSC3=C2N=CN=C3C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

Computed descriptors from PubChem (CID 168510598), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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