Mtb ATP synthase-IN-1

• CAT Number: I043681
• CAS Number: 2642394-38-3
• Molecular Formula: C17H13N3O4
• Molecular Weight: 323.30
• Purity: ≥95%
• Synonyms: 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
• InChI: InChI=1S/C17H13N3O4/c21-16-14(19-8-11-3-1-2-6-18-11)15(17(16)22)20-10-4-5-12-13(7-10)24-9-23-12/h1-7,19-20H,8-9H2
• InChIKey: ZEYYGLIHJGBVNS-UHFFFAOYSA-N
• SMILES: C1OC2=C(O1)C=C(C=C2)NC3=C(C(=O)C3=O)NCC4=CC=CC=N4

Mtb ATP synthase-IN-1 (compound 6ab) is a potent Mycobacterium tuberculosis (Mtb) ATP synthase inhibitor, with MIC of 0.452-0.499 μg/mL against Mtb. Mtb ATP synthase-IN-1 has good metabolic stability, low cytotoxicity (Vero IC50 > 64 μg/mL), and acceptable oral bioavailability. Mtb ATP synthase-IN-1 can be used for researching anti-mycobacterium[1].
Mtb ATP synthase-IN-1 (50 mg/kg for PO, 5 mg/kg for IV; single dosage) exhibits good metabolic stability and acceptable oral bioavailability[1].
Pharmacokinetic Parameters of Mtb ATP synthase-IN-1 in male CD-1 mouse[1].

PO (50 mg/kg)
IV (5 mg/kg)

Cmax (ng/mL)
1333
1241

Tmax (h)
0.83

T1/2 (h)
0.51
0.33

AUC0-t (ng/mL·h)
2197
1667

AUC0-∞ (ng/mL·h)
2198
1672

MRT0-∞ (ng/mL)
1.36
0.28

CL (mL/min/kg)

51.4

F (%)
13.1

Reference

[1]. Li P, et al. Design, synthesis and biological evaluation of diamino substituted cyclobut-3-ene-1,2-dione derivatives for the treatment of drug-resistant tuberculosis. Eur J Med Chem. 2020;206:112538.
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