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40034-42-2 molecular structure
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1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid

ChemBase ID: 696
Molecular Formular: C17H14N2O3
Molecular Mass: 294.30466
Monoisotopic Mass: 294.10044232
SMILES and InChIs

SMILES:
O=c1c2c(n(CC)cc1C(=O)O)cc(cc2)c1ccncc1
Canonical SMILES:
CCn1cc(C(=O)O)c(=O)c2c1cc(cc2)c1ccncc1
InChI:
InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)
InChIKey:
XBPZXDSZHPDXQU-UHFFFAOYSA-N

Cite this record

CBID:696 http://www.chembase.cn/molecule-696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid
IUPAC Traditional name
rosoxacin
Brand Name
Eracine
Eradacil
Eradacin
Roxadyl
Winuron
Synonyms
ROS
Rosoxacino [INN-Spanish]
Rosoxacine [INN-French]
Acrosoxacin
Rosoxacin
CAS Number
40034-42-2
PubChem SID
160964159
46508469
PubChem CID
287180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 6.1820016  H Acceptors
H Donor LogD (pH = 5.5) 1.9825406 
LogD (pH = 7.4) 0.8942017  Log P 1.899295 
Molar Refractivity 83.0557 cm3 Polarizability 32.14734 Å3
Polar Surface Area 70.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.85  LOG S -3.46 
Solubility (Water) 1.02e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
0.0209 mg/mL at 25 oC [MEYLAN,WM et al. (1996)] expand Show data source
Hydrophobicity(logP)
3 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00817 external link
Item Information
Drug Groups approved
Description Rosoxacin is a quinolone derivative antibiotic for the treatment of bacterial infection of respiratory tract, urinary tract, GI, CNS and immuno compromised patients. Rosoxacin is known to be effective against penicillin resistant strains and is a single dose orally administered drug, which avoids all complications of parenteral administration seen with penicillin, especially anaphylactic shock.
Indication For the treatment of bacterial infection of respiratory tract, urinary tract, GI, CNS and immuno compromised patients.
Pharmacology Rosoxacin is a nonfluorinated quinolone antibiotic. Its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase, which allows the untwisting required to replicate one DNA double helix into two. Rosoxacin is a broad-spectrum antibiotic that is active against both Gram-positive and Gram-negative bacteria.
Affected Organisms
Enteric bacteria and other eubacteria

REFERENCES

REFERENCES

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PATENTS

PATENTS

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