finafloxacin   Click here for help

GtoPdb Ligand ID: 10809

Synonyms: AL-60371 | AL60371 | Xtoro®
Compound class: Synthetic organic
Comment: Finafloxacin is a fluoroquinolone antibacterial.
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 107.59
Molecular weight 398.14
XLogP 3.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES N#Cc1c(N2C[C@H]3[C@H](C2)NCCO3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
Isomeric SMILES N#Cc1c(N2C[C@H]3[C@H](C2)NCCO3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
InChI InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1
InChI Key FYMHQCNFKNMJAV-HOTGVXAUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
8121 finafloxacin
Synonyms Click here for help
AL-60371 | AL60371 | Xtoro®
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo
Other databases
CAS Registry No. 209342-40-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL1908370
DrugCentral Ligand 4920
GtoPdb PubChem SID 405560250
PubChem CID 11567473
Search Google for chemical match using the InChIKey FYMHQCNFKNMJAV-HOTGVXAUSA-N
Search Google for chemicals with the same backbone FYMHQCNFKNMJAV
Search PubMed clinical trials finafloxacin
Search PubMed titles finafloxacin
Search PubMed titles/abstracts finafloxacin
UniChem Compound Search for chemical match using the InChIKey FYMHQCNFKNMJAV-HOTGVXAUSA-N
UniChem Connectivity Search for chemical match using the InChIKey FYMHQCNFKNMJAV-HOTGVXAUSA-N