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(rac) -TBAJ-5307

CAT: 0804-HY-161135A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-161135A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(rac) -TBAJ-5307 is the racemate of TBAJ-5307. TBAJ-5307 is a broad spectrum anti-non-tuberculous mycobacteria inhibitor that can target the FO-domain of the engine and preventing rotation and proton-translocation[1].
CAS Number
2131783-85-0
UNSPSC
12352005
Target
Bacterial
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Purity
95.0
Solubility
DMSO : 2.5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
BrC1=CC2=C(N=C(OC)C(C(C3=CC=NC(OC)=C3OC)C(O)(C4=CC(OC)=NC(OC)=C4)CCN(C)C)=C2)C=C1
Molecular Formula
C30H35BrN4O6
Molecular Weight
627.53
References & Citations
[1]Ragunathan P, et, al. High efficacy of the F-ATP synthase inhibitor TBAJ-5307 against non-tuberculous mycobacteria in vitro and in vivo. J Biol Chem. 2024 Jan 2:105618.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(rac)-TBAJ-5307
CAS Number2131783-85-0
PubChem CID130406787
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
Molecular FormulaC30H35BrN4O6
Molecular Weight627.5
XLogP4.7
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count41
Formal Charge0
Complexity788
SMILES
CN(C)CCC(C1=CC(=NC(=C1)OC)OC)(C(C2=C(C(=NC=C2)OC)OC)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
InChI
InChI=1S/C30H35BrN4O6/c1-35(2)13-11-30(36,19-16-24(37-3)34-25(17-19)38-4)26(21-10-12-32-29(41-7)27(21)39-5)22-15-18-14-20(31)8-9-23(18)33-28(22)40-6/h8-10,12,14-17,26,36H,11,13H2,1-7H3
InChIKey
IEDHWPCLYLYTME-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (rac)-TBAJ-5307
CAS: 2131783-85-0
CID: 130406787
Formula: C30H35BrN4O6
MW: 627.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight627.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass626.17400
Monoisotopic Mass626.17400
Topological Polar Surface Area108 Ų
Heavy Atom Count41
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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