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Chemical structure of CK2α-IN-1

GC75371

CK2α-IN-1

Also known as 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid

CK2α-IN-1 (compound 2) is a selective CK2α inhibitor (IC50=7·0 ?M; Ki=1·6 ?M) that exhibits a non-ATP-competitive mode of action

ChemicalCAS443747-52-2MW341.34FormulaC16H11N3O4S
CAS number
443747-52-2
Molecular weight
341.34
Formula
C16H11N3O4S
Solubility
DMSO： 100 mg/mL (292·96 mM; ultrasonic and warming and heat to 60°C)
InChIKey
KYJUPOUIAXBNDS-UHFFFAOYSA-N
Catalogue number
GC75371
Brand
GLPBIO
Computed properties PubChem CID 779228 · XLogP 3.8 · TPSA 136 Ų · H-bond donors 2
XLogP
3.8
TPSA
136 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
24

SMILES C1=CC(=CC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC3=CC=CC(=C3)C(=O)O

Computed descriptors from PubChem (CID 779228), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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