APE1-IN-1

• CAT Number: I042934
• CAS Number: 524708-03-0
• Molecular Formula: C19H21N3OS2
• Molecular Weight: 371.52
• Purity: ≥95%
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
• InChI: InChI=1S/C19H21N3OS2/c1-11(2)22-9-8-13-16(10-22)25-18(20-12(3)23)17(13)19-21-14-6-4-5-7-15(14)24-19/h4-7,11H,8-10H2,1-3H3,(H,20,23)
• InChIKey: JMSPCTGDYFVMJZ-UHFFFAOYSA-N
• SMILES: CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C

APE1-IN-1 is a potent and blood-brain barrier (BBB) penetrant apurinic/apyrimidinic (AP) endonuclease 1 (APE1) inhibitor with an IC50 value of 2 μM. APE1-IN-1 can potentiate the cytotoxicity of the alkylating agents Methylmethane sulfonate and Temozolomide (HY-17364) to cancer cells[1].
APE1-IN-1 (compound 3) exhibits an IC50 of 2 μM in the qHTS assay and an IC50 of 12 μM in a radiotracer incision assay (RIA)[1].
APE1-IN-1 (0, 1, 3, 10, 30, or 100 μM; 15 min) inhibits HeLa whole cell extract AP site incision in a dose-dependent manner[1].
APE1-IN-1 (5-30 μM; 24 h) exhibits cytotoxic activity against HeLa cells, and potentiates the activity of methyl methansulfonate and Temozolomide (HY-17364)[1].
APE1-IN-1 (30 mpk; IP; single dosage) exhibits favorable pharmacokinetic property[1].
Pharmacokinetic Parameters of APE1-IN-1 (compound 3) (IP; 30 mpk) in CD1 mice[1].

Plasma
Brain

t1/2 (h)
2.1
1

brain/plasma
21

Cmax (μM)
16
217

tmax (h)
0.25
0.25

CLogP
2.83

Reference

[1]. Rai G, et al. Synthesis, biological evaluation, and structure-activity relationships of a novel class of apurinic/apyrimidinic endonuclease 1 inhibitors. J Med Chem. 2012 Apr 12;55(7):3101-12.
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