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AFN-1252 tosylate

CAT: 0013-GTR19188677Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188677Size:25 mg
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Description
AFN-1252 tosylate is a potent and selective inhibitor of the bacterial enoyl-acyl carrier protein (ACP) reductase FabI. This small molecule is a valuable research tool for studying bacterial fatty acid biosynthesis and has demonstrated antibacterial efficacy in both in vitro and in vivo models against Staphylococcus aureus.
CAS Number
1047981-31-6
Field of Research
Infectious Disease & Virology
Smiles
S (=O) (=O) (O) C1=CC=C (C) C=C1.CC=1C=2C (OC1CN (C (/C=C/C=3C=C4C (NC3) =NC (=O) CC4) =O) C) =CC=CC2
Molecular Formula
C29H29N3O6S
Molecular Weight
547.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AFN-1252 tosylate
CAS Number1047981-31-6
PubChem CID24880177
IUPAC Name4-methylbenzenesulfonic acid;(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
Molecular FormulaC29H29N3O6S
Molecular Weight547.6
Topological Polar Surface Area138
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity828
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)CC4)N=C3
InChI
InChI=1S/C22H21N3O3.C7H8O3S/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26);2-5H,1H3,(H,8,9,10)/b10-7+;
InChIKey
NHTYVWVPSCBFQW-HCUGZAAXSA-N
Chemical Structure
2D Structure
2D structure of AFN-1252 tosylate
CAS: 1047981-31-6
CID: 24880177
Formula: C29H29N3O6S
MW: 547.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass547.17770683
Monoisotopic Mass547.17770683
Topological Polar Surface Area138 Ų
Heavy Atom Count39
Formal Charge0
Complexity828
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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