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Omadacycline (mesylate)

CAT: 0804-HY-14865ASize: 1 EachDry Ice: NoHazardous: No
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Description
Omadacycline (PTK 0796) mesylate, a first-in-class orally active aminomethylcycline antibacterial, is a member of the tetracycline class of antibiotics. Omadacycline mesylate acts through the inhibition of bacterial protein synthesis by binding to the 30S ribosomal subunit. Omadacycline mesylate possesses broad-spectrum antibacterial activity against aerobic and anaerobic Gram-positive and Gram-negative bacteria, as well as atypical bacteria. Omadacycline mesylate can be used for the research of acute bacterial skin and skin-structure infections, community-acquired pneumonia, and urinary tract infections[1][2][3][4].
CAS Number
1196800-40-4
Product Name Alternative
PTK 0796 mesylate; Amadacycline mesylate
UNSPSC
12352005
Target
Antibiotic; Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/Omadacycline-mesylate.html
Purity
98.11
Solubility
10 mM in DMSO
Smiles
CS(=O)(O)=O.O=C(C(C1=O)=C(O)[C@@H](N(C)C)[C@]2([H])C[C@]3([H])CC4=C(C(C3=C(O)[C@@]21O)=O)C(O)=C(CNCC(C)(C)C)C=C4N(C)C)N
Molecular Formula
C30H44N4O10S
Molecular Weight
652.76
References & Citations
[1]Durães F, et, al. Omadacycline: A Newly Approved Antibacterial from the Class of Tetracyclines. Pharmaceuticals (Basel) . 2019 Apr 21;12 (2) :63.|[2]Macone AB, et, al. In vitro and in vivo antibacterial activities of omadacycline, a novel aminomethylcycline. Antimicrob Agents Chemother. 2014;58 (2) :1127-35.|[3]Zhanel GG, et, al. Omadacycline: A Novel Oral and Intravenous Aminomethylcycline Antibiotic Agent. Drugs. 2020 Feb;80 (3) :285-313.|[4]Markham A, et, al. Omadacycline: First Global Approval. Drugs. 2018 Dec;78 (18) :1931-1937.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
Tetracycline

Chemical Information

Omadacycline (mesylate)
CAS Number1196800-40-4
PubChem CID74891320
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid
Molecular FormulaC30H44N4O10S
Molecular Weight652.8
Topological Polar Surface Area239
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count45
Formal Charge0
Complexity1230
SMILES
CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C.CS(=O)(=O)O
InChI
InChI=1S/C29H40N4O7.CH4O3S/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;1-5(2,3)4/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39);1H3,(H,2,3,4)/t13-,16-,21-,29-;/m0./s1
InChIKey
BRTZQVQPPVIFKG-XGLFQKEBSA-N
Chemical Structure
2D Structure
2D structure of Omadacycline (mesylate)
CAS: 1196800-40-4
CID: 74891320
Formula: C30H44N4O10S
MW: 652.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass652.27781479
Monoisotopic Mass652.27781479
Topological Polar Surface Area239 Ų
Heavy Atom Count45
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
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