Ceftaroline

Synopsis, Chemistry

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Also known as: Tak-599, Schembl1464044, Gtpl10899, Q409712, (6r,7r)-7-((z)-2-(ethoxyimino)-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetamido)-3-((4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl)thio)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Molecular Formula

C₂₂H₂₁N₈O₈PS₄

Molecular Weight

684.7 g/mol

InChI Key

ZCCUWMICIWSJIX-XHNDKCDBSA-N

1 2D Structure

Ceftaroline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2E)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13+/t14-,19-/m1/s1

2.1.3 InChI Key

ZCCUWMICIWSJIX-XHNDKCDBSA-N

2.1.4 Canonical SMILES

CCON=C(C1=NSC(=N1)NP(=O)(O)O)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]

2.1.5 Isomeric SMILES

CCO/N=C(\C1=NSC(=N1)NP(=O)(O)O)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ceftaroline Fosamil

2. Ppi-0903

3. Ppi0903

4. Tak-599

5. Tak599

6. Teflaro

2.2.2 Depositor-Supplied Synonyms

1. Tak-599

2. Schembl1464044

3. Gtpl10899

4. Q409712

5. (6r,7r)-7-((z)-2-(ethoxyimino)-2-(5-(phosphonoamino)-1,2,4-thiadiazol-3-yl)acetamido)-3-((4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl)thio)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.3 Create Date

2014-04-11

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₁N₈O₈PS₄
Molecular Weight	684.7 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	10
Exact Mass	684.01028135 g/mol
Monoisotopic Mass	684.01028135 g/mol
Topological Polar Surface Area	330 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Bacterial Agents

Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

4.2 ATC Code

J01DI02

S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg | Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI:10.5281/zenodo.4587355