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Chemical structure of Mtb ATP synthase-IN-1

GC69509

Mtb ATP synthase-IN-1

Also known as 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

Mtb ATP synthase-IN-1 (compound 6ab) is an effective inhibitor of Mycobacterium tuberculosis (Mtb) ATP synthesis, with a MIC range of 0·452 to 0·499 μg/mL against Mtb· It has good metabolic stability and low cytotoxicity (Vero IC50 > 64 μg/mL), and also has some oral bioavailability· Mtb ATP synthase-IN-1 can be used for research on anti-tuberculosis drugs

ChemicalCAS2642394-38-3MW323.3FormulaC17H13N3O4
CAS number
2642394-38-3
Molecular weight
323.3
Formula
C17H13N3O4
Solubility
DMSO ： 125 mg/mL (386·64 mM; Need ultrasonic)
InChIKey
ZEYYGLIHJGBVNS-UHFFFAOYSA-N
Catalogue number
GC69509
Brand
GLPBIO
Computed properties PubChem CID 162662421 · XLogP 1.8 · TPSA 89.6 Ų · H-bond donors 2
XLogP
1.8
TPSA
89.6 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
24

SMILES C1OC2=C(O1)C=C(C=C2)NC3=C(C(=O)C3=O)NCC4=CC=CC=N4

Computed descriptors from PubChem (CID 162662421), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Pricing
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Documents
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