pazufloxacin   Click here for help

GtoPdb Ligand ID: 12410

Synonyms: Pasil® | Pazucross® | T-3761
Approved drug
pazufloxacin is an approved drug (Japan)
Compound class: Synthetic organic
Comment: Pazufloxacin is an orally bioavailable fluoroquinolone compound with broad-spectrum antibacterial activity [1-2]. The drug is administered clinically as the mesylate salt (PubChem CID 6918232, T-3762).
2D Structure
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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.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). 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.

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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 92.86
Molecular weight 318.3
XLogP 1.07
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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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.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES C[C@H]1COC2=C(C(=CC3=C2N1C=C(C3=O)C(=O)O)F)C4(CC4)N
Isomeric SMILES C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O
InChI InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1
InChI Key XAGMUUZPGZWTRP-ZETCQYMHSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes. Japan (0)
International Nonproprietary Names Click here for help
INN number INN
7247 pazufloxacin
Synonyms Click here for help
Pasil® | Pazucross® | T-3761
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Pazufloxacin
Other databases
CAS Registry No. 127045-41-4 (source: Scifinder)
ChEBI CHEBI:94700
ChEMBL Ligand CHEMBL240163
DrugBank Ligand DB11774
DrugCentral Ligand 2070
GtoPdb PubChem SID 479821201
PubChem CID 65957
Search Google for chemical match using the InChIKey XAGMUUZPGZWTRP-ZETCQYMHSA-N
Search Google for chemicals with the same backbone XAGMUUZPGZWTRP
Search PubMed clinical trials pazufloxacin
Search PubMed titles pazufloxacin
Search PubMed titles/abstracts pazufloxacin
UniChem Compound Search for chemical match using the InChIKey XAGMUUZPGZWTRP-ZETCQYMHSA-N
UniChem Connectivity Search for chemical match using the InChIKey XAGMUUZPGZWTRP-ZETCQYMHSA-N