acorafloxacin   

GtoPdb Ligand ID: 10753

Synonyms: avarofloxacin (former name) | JNJ-Q2 | JNJQ2
Compound class: Synthetic organic
Comment: Acorafloxacin is a fluoroquinolone class antibiotic [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 97.79
Molecular weight 419.17
XLogP 3.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC/C(=C\1/CCCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)/F
Isomeric SMILES NC/C(=C\1/CCCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)/F
InChI InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)/b16-11+
InChI Key VMKVDAAFMQKZJS-LFIBNONCSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
International Nonproprietary Names
INN number INN
9761 acorafloxacin
Synonyms
avarofloxacin (former name) | JNJ-Q2 | JNJQ2
Database Links
Specialist databases
AntibioticDB 1003
Other databases
CAS Registry No. 878592-87-1 (source: WHO INN record)
ChEMBL Ligand CHEMBL1257096
GtoPdb PubChem SID 405560194
PubChem CID 11546234
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