| Identification | Back Directory | [Name]
APE1 Inhibitor III | [CAS]
524708-03-0 | [Synonyms]
APE1-IN-1
APE1 Inhibitor III
Acetamide, N-[3-(2-benzothiazolyl)-4,5,6,7-tetrahydro-6-(1-methylethyl)thieno[2,3-c]pyridin-2-yl]- | [Molecular Formula]
C19H21N3OS2 | [MDL Number]
MFCD11984329 | [MOL File]
524708-03-0.mol | [Molecular Weight]
371.52 |
| Chemical Properties | Back Directory | [density ]
1.307±0.06 g/cm3(Predicted) | [storage temp. ]
Store at -20°C | [solubility ]
DMSO: 2.5mg/mL | [form ]
Solid | [pka]
14.18±0.20(Predicted) | [color ]
White to yellow | [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)N(CC1)CC2=C1C(C3=NC4=C(C=CC=C4)S3)=C(S2)NC(C)=O |
| Hazard Information | Back Directory | [Uses]
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.html" class="link-product" target="_blank">Temozolomide (HY-17364) to cancer cells[1]. | [Biological Activity]
Cell permeable: yes''Primary Target
APE1''Reversible: yes | [in vivo]
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 |
| Animal Model: | CD1 male mice (n = 3)[1] | | Dosage: | 30 mpk | | Administration: | IP; single dosage | | Result: | Showed lipophilic (CLogP = 2.8), crossed the BBB quite readily, giving rise to a B/P ratio of 21. |
| [References]
[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. DOI:10.1021/jm201537d |
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