Ro-23-9424
Basic information
- CAS
115622-58-7- Standard SMILES
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)CS[C@H]12)c1csc(N)n1- InChIKey
IKYGJSBKPPIKJK-JDKVAZDPSA-N- Molecular formula
- C31H31F3N8O8S2
- Average molar mass
- 764.8 g/mol
- Monoisotopic mass
- 764.16583681
Overview
fused compound containing fleroxacin combined with desacetylcefotaxime; active against gram-positive bacteria
Names & identifiers
- Preferred name
- Ro-23-9424
- IUPAC
- (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- Ro 23-9424
- Molecular formula
- C31H31F3N8O8S2
- Molecular weight
- 764.75
Names & synonyms
115622-58-7Ro-23-9424Ro 23-9424LAL7R1U4BORefChem:179696UNII-LAL7R1U4BO(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidNBI-37582CHEMBL158284orb1699470SCHEMBL9745004ro23-9424
Show more names
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[[6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinyl]carbonyl]oxy]methyl]-8-oxo-, (6R,7R)- (9CI)
AKOS040749348HY-123271T28598Q27282891Ro-23-9424Ro 239424,Ro23-94245-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-((((6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinyl)carbonyl)oxy)methyl)-8-oxo-, (6R-(6alpha,7beta(Z)))-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-(((2Z)-(2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)AMINO)-3-((((6,8-DIFLUORO-1-(2-FLUOROETHYL)-1,4-DIHYDRO-7-(4-METHYL-1-PIPERAZINYL)-4-OXO-3-QUINOLINYL)CARBONYL)OXY)METHYL)-8-OXO-, (6R,7R)-
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 254 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 12
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,560
Physicochemical properties
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- pka
- 2.51 · 2.51±0.50(Predicted)
- FDA UNII
- 7 R1U4BO · LAL7R1U4BO
Chemistry & industry
Applications
UsesRo 23-9424 is a broad-spectrum cephalosporin composed of a cephalosporin and a quinolone moiety. Ro 23-9424 shows antimicrobial activity in vivo and in vitro[1][2][3].
Related reactions
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Compound notes
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