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Enmetazobactam (iodide)

CAT: 0804-HY-103095ASize: 1 EachDry Ice: NoHazardous: No
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Description
Enmetazobactam (iodide) (AAI101 (iodide) ) is an extended-spectrum β-lactamase inhibitor, against many resistant Gram-negative pathogens[1][2].
CAS Number
1379594-98-5
Product Name Alternative
AAI101 (iodide)
UNSPSC
12352005
Target
Antibiotic; Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/enmetazobactam-iodide.html
Solubility
10 mM in DMSO
Smiles
OC([C@@H]1N2[C@](CC2=O)([H])S(=O)([C@@]1(C)C[N+]3=NN(C)C=C3)=O)=O.[I-]
Molecular Formula
C11H15IN4O5S
Molecular Weight
442.23
References & Citations
[1]Crandon JL, et al. In Vitro Activity of Cefepime/AAI101 and Comparators against Cefepime Non-susceptible Enterobacteriaceae. Pathogens. 2015 Aug 18;4 (3) :620-5.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Enmetazobactam hydriodide
CAS Number1379594-98-5
PubChem CID139593497
IUPAC Name(2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid iodide
Molecular FormulaC11H15IN4O5S
Molecular Weight442.23
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity602
SMILES
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=C[N+](=N3)C.[I-]
InChI
InChI=1S/C11H14N4O5S.HI/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20;/h3-4,8-9H,5-6H2,1-2H3;1H/t8-,9+,11+;/m1./s1
InChIKey
GSBNEXCMKCGSGW-GNPQZNTHSA-N
Chemical Structure
2D Structure
2D structure of Enmetazobactam hydriodide
CAS: 1379594-98-5
CID: 139593497
Formula: C11H15IN4O5S
MW: 442.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.23
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass441.98079
Monoisotopic Mass441.98079
Topological Polar Surface Area122 Ų
Heavy Atom Count22
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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