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Alatrofloxacin

Alatrofloxacin

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Also known as: Alatrofloxacin [inn], 146961-76-4, 7qvv6i50dt, 157182-32-6, Alatrofloxacin (inn), 7-((1r,5s,6s)-6-((s)-2-((s)-2-aminopropanamido)propanamido)-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Molecular Formula

C₂₆H₂₅F₃N₆O₅

Molecular Weight

558.5 g/mol

InChI Key

UUZPPAMZDFLUHD-LZGARRQBSA-N

FDA UNII

7QVV6I50DT

Alatrofloxacin is a fluoroquinolone antibiotic developed by Pfizer, delivered as a mesylate salt. It was withdrawn from the U.S. market in 2001.

1 2D Structure

Alatrofloxacin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[(1R,5S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20?/m0/s1

2.1.3 InChI Key

UUZPPAMZDFLUHD-LZGARRQBSA-N

2.1.4 Canonical SMILES

CC(C(=O)NC(C)C(=O)NC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N

2.2 Other Identifiers

2.2.1 UNII

7QVV6I50DT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alatrofloxacin Mesylate

2. Cp 116,517

3. Cp 116517

4. Cp-116,517

5. Cp-116517

6. Trovan

2.3.2 Depositor-Supplied Synonyms

1. Alatrofloxacin [inn]

2. 146961-76-4

3. 7qvv6i50dt

4. 157182-32-6

5. Alatrofloxacin (inn)

6. 7-((1r,5s,6s)-6-((s)-2-((s)-2-aminopropanamido)propanamido)-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic Acid

7. 7-[(1r,5s)-6-[[(2s)-2-[[(2s)-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic Acid

8. Unii-7qvv6i50dt

9. Alatrofloxacin [vandf]

10. Schembl140567

11. Schembl7616277

12. Alatrofloxacin [who-dd]

13. Chembl1201197

14. Dtxsid4057893

15. Chebi:135829

16. Zinc100067477

17. Zinc245224310

18. Db09335

19. Hy-16035

20. L-alaninamide, L-alanyl-n-((1alpha,5alpha,6alpha)-3-(6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5,8-dihydro-5-oxo-1,8-naphthyridin-2-yl)-3-azabicyclo(310)hex-6-yl)-

21. L-alaninamide, L-alanyl-n-(3-(6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5,8-dihydro-5-oxo-1,8-naphthyridin-2-yl)-3-azabicyclo(310)hex-6-yl)-, (1alpha,5alpha,6alpha)-

22. Cs-0006126

23. D07562

24. 7-((1r,5s,6s)-6-((s)-2-((s)-2-aminopropionamido)propionamido)-3-azabicyclo(3.1.0)hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₅F₃N₆O₅
Molecular Weight	558.5 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	558.18385241 g/mol
Monoisotopic Mass	558.18385241 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)

Topoisomerase II Inhibitors

Compounds that inhibit the activity of DNA TOPOISOMERASE II. Included in this category are a variety of ANTINEOPLASTIC AGENTS which target the eukaryotic form of topoisomerase II and ANTIBACTERIAL AGENTS which target the prokaryotic form of topoisomerase II. (See all compounds classified as Topoisomerase II Inhibitors.)