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ACTIVE PHARMA INGREDIENTS

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Also known as: 75975-70-1, Cephradine hydrate, Cephradine (monohydrate), Fuc0d71izn, (6r,7r)-7-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate, Cefradine monohydrate

Molecular Formula

C₁₆H₂₁N₃O₅S

Molecular Weight

367.4 g/mol

InChI Key

VHNPSPMQGXQSET-CYJZLJNKSA-N

FDA UNII

FUC0D71IZN

Cephradine Monohydrate is the monohydrate form of cephradine, a beta-lactam, first-generation cephalosporin antibiotic with bactericidal activity. Cephradine monohydrate binds to and inactivates penicillin-binding proteins (PBP) located on the inner membrane of the bacterial cell wall. PBPs participate in the terminal stages of assembling the bacterial cell wall, and in reshaping the cell wall during cell division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.

1 2D Structure

Cephradine Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

2.1.2 InChI

InChI=1S/C16H19N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1

2.1.3 InChI Key

VHNPSPMQGXQSET-CYJZLJNKSA-N

2.1.4 Canonical SMILES

CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O.O

2.1.5 Isomeric SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O.O

2.2 Other Identifiers

2.2.1 UNII

FUC0D71IZN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 75975-70-1

2. Cephradine Hydrate

3. Cephradine (monohydrate)

4. Fuc0d71izn

5. (6r,7r)-7-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid;hydrate

6. Cefradine Monohydrate

7. 31828-50-9

8. Unii-fuc0d71izn

9. Cephradinemonohydrate

10. Schembl956675

11. Chembl4303427

12. Dtxsid00860560

13. Cephradine Monohydrate [mi]

14. S5296

15. Akos025310716

16. Cefradine Monohydrate [who-dd]

17. Ccg-268254

18. Hy-128449

19. Cs-0099494

20. Q27278208

21. (6r,7r)-7-((r)-2-amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid Monohydrate

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₁N₃O₅S
Molecular Weight	367.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	367.12019195 g/mol
Monoisotopic Mass	367.12019195 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	697
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2