UCSF

ZINC12503149

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 30 Yes

Popular Name: Trovafloxacin Trovafloxacin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 147059-72-1 , 147059-75-4 , [147059-75-4]

Other Names:

(1alpha,5alpha,6alpha)-7-(6-Amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

oxacin

1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(6-amino-3-azabicyclo(3.1.0)hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-, (1-alpha,5-alpha,6-alpha)-

1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(6-amino-3-azabicyclo(3.1.0)hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-, (1alpha,5alpha,6alpha)-, monomethanesulfonate; 1,8-Naphthyridine-3-carboxylic acid, 7-(6-amino-3-azabicyclo(3.1.0)hex-3-yl)-1-

1,8-Naphthyridine-3-carboxylic acid, 7-(6-amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, (1alpha,5alpha,6alpha)-

146836-84-2

147059-72-1

147059-72-1; C07664; Trovafloxacin

147059-72-1; D08654; Trovafloxacin (INN)

147059-75-4; D02123; Trovafloxacin mesylate (USAN); Trovan (TN)

7-((1R,5S)-6-Amino-3-aza-bicyclo[3.1.0]hex-3-yl)-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid

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

7-[ -6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1- -6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylicacid

7-[(1r,5s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

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

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

AC1L1Y44

AC1Q4NG5

AKOS000277872

C07664

C080163

C20H15F3N4O3

CHEMBL190562

CHEMBL428

CID62959

CP 99,219

CP 99219

CP-99,219

CP-99219

CP-99219-27

CP-9921927; CP-99219-27

CP99219

D08654

DAP000652

DB00685

Fluorinated quinolone

LS-95890

MFCD00871697

MFCD00913361

Trovafloxacin (INN)

Trovafloxacin (INN); Trovafloxacin Mesylate (FDA

Trovafloxacin mesilate

Trovafloxacin mesylate

Trovafloxacin monomethanesulfonate; trovafloxacin methanesulfonate; trovafloxacin monomesylate

Trovafloxacin sulfate

Trovafloxacin [INN]

Trovan

Trovan (oral)

Turvel

TVFX

UNII-9F388J00UK

USAN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.80 11.67 -85.37 3 7 0 106 416.359 3 ↓
Hi High (pH 8-9.5) 0.80 11.62 -60.88 2 7 -1 104 415.351 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.04e-02 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 3000 0.26 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 960 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 960 0.28 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 2000 0.27 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )