UCSF

ZINC00538362

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 28 Yes

Popular Name: Sparfloxacin Sparfloxacin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 110871-86-8 , 111542-93-9 , [110871-86-8]

Other Names:

(cis)-5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

oxacin

110871-86-8

110871-86-8; C07662; Sparfloxacin; cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

110871-86-8; D00590; SPFX; Sparfloxacin (JAN/USAN/INN); Zagam (TN)

111542-93-9

3-Quinolinecarboxylic acid, 1,4-dihydro-5-amino-1-cyclopropyl-6,8-difluoro-7-(3,5-dimethyl-1-piperazinyl)-4-oxo-, cis-

3-Quinolinecarboxylic acid, 1,4-dihydro-5-amino-1-cyclopropyl-6,8-difluoro-7-(3,5-dimethyl-1-piperazinyl)-4-oxo-, cis-; 3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-((3R,5S)-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, rel-; 3-Quino

3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-((3R,5S)-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, rel-

3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, cis-

3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-; 5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid,; AT 4140; AT-4140; C19H22F2N4

33967_FLUKA

33967_RIEDEL

5-Amino-1-cyclohexyl-7-(cis-3,5-dimethylpiperazino)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

5-Amino-1-cyclopropyl-7-((3S,5R)-3,5-dimethyl-piperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl)-6,8- difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid & RU 40555

5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)- 6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

56968_FLUKA

56968_SIGMA

AC-11574

AC1L1TB5

AC1Q29E9

AT 4140

AT-4140

AT-4140; CI-978

BAN

BB_SC-1127

BRN 3658018

C07662

C19H22F2N4O3

CHEBI:9212

CHEMBL850

CI 978

CI-978

CID60464

cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

CP 103826

CP-103826

CPD000466312

CPD000466312; SAM001246566; SPARFLOXACIN

D00590

DAP000161

DB01208

DRG-0143

Esparfloxacino

Esparfloxacino [INN-Spanish]

FDA

HMS2090N19

I06-1320

INN

JAN

Liposome-encapsulated sparfloxacin

LS-141521

MFCD00869619

MLS000759417

MolPort-002-507-759

N/A

NCGC00166294-01

PD 1315-1

PD 131501

PD-131501

PD131501

RP-64206

SAM001246566

SMR000466312

Spara

Sparfloxacin & RU 40555

Sparfloxacin (BAN

Sparfloxacin (FDA

Sparfloxacin (JAN/USAN/INN)

Sparfloxacin [USAN:BAN:INN:JAN]

sparfloxacin, cis-isomer

Sparfloxacin; cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

Sparfloxacine

Sparfloxacine [INN-French]

Sparfloxacinum

Sparfloxacinum [INN-Latin]

SPFX

STK802067

UNII-Q90AGA787L

USAN)

Zagam

Zagam (TN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 8.61 -87.6 4 7 0 108 392.406 3 ↓
Lo Low (pH 4.5-6) 0.83 6.97 -67.04 5 7 1 111 393.414 3 ↓

Vendor Notes

Note Type Comments Provided By
mechanism . ZereneX Building Blocks
ALOGPS_SOLUBILITY 1.13e-01 g/l DrugBank-approved
Purity 98.5% APIChem
Therapy antibacterial SMDC Pharmakon
Indications antibiotic KeyOrganics Bioactives
Target Antifection Selleck Chemicals
biological_use Broad spectrum antibacterial agent IBScreen Bioactives IBScreen Bioactives
Patent Database Links EP1745775; EP1938822; US2003105066; US2005070552; US2006110787; US2007190151; US2007196398; US2007197469; US2007202077; US2007203097; US2007248565; WO2005018635; WO2005020894; WO2005034856; WO2007086884; WO2007097888; WO2007097889; WO2007100902 ChEBI
mechanism Eukaryotic cells do not contain DNA gyrase or topoisomerase IV. IBScreen Bioactives
UniProt Database Links FLQE1_MYCTU; FLQE2_MYCTU; FLQE3_MYCTU; NORB_STAA8 ChEBI
mechanism For many gram-negative bacteria DNA gyrase is the target, whereas topoisomerase IV is the target for many gram-positive bacteria. IBScreen Bioactives
mechanism Inhibitor of bacterial DNA gyrase or the topoisomerase IV enzyme, thereby inhibiting DNA replication and transcription. IBScreen Bioactives
biological_use Leprostatic and antitubercular agent IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01617s NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
mechanism Quinolones can enter cells easily and therefore are often used to treat intracellular pathogens such as Legionella pneumophila and Mycoplasma pneumoniae. IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01617s NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4740 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 4740 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )