UCSF

ZINC00967787

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 26 Yes

Popular Name: Grepafloxacin Grepafloxacin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 119914-60-2 , 146863-02-7 , 161967-81-3

Other Names:

(+-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid

(+-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid; 1-Cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid; 3-Quinolinecarboxylic acid, 1,4-dihydro-

(+/-)-3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-

oxacin

1-Cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid

1-Cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

119914-60-2

119914-60-2; C11368; Grepafloxacin

126292-40-8

146863-02-7

161967-81-3

161967-81-3; D02178; GPFX; Grepafloxacin hydrochloride (JAN/USAN); Raxar (TN)

3-Quinolinecarboxylic acid, 1,4-dihydro-1-cyclopropyl-6-fluoro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-

3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-

AC1L2I4Z

BAN

C11368

CCRIS 7284

CHEBI:117136

CHEMBL583

CID72474

DAP001005

DB00365

FDA

Grepafloxacin (INN); Grepafloxacin HCl (BAN

Grepafloxacin (INN); Grepafloxacin HCl (FDA

Grepafloxacin (INN); Grepafloxacin Hydrochloride (FDA

Grepafloxacin (unspecified)

Grepafloxacin Hydrochloride

Grepafloxacin [INN]

LS-141560

Lungaskin

MFCD00865116

MFCD00903717

NCGC00167527-01

OPC-17116

Raxar

UNII-L1M1U2HC31

USAN)

Vaxar

Download: MOL2 SDF SMILES Flexibase

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) 2.17 10.27 -99.09 2 6 0 82 359.401 3 ↓
Mid Mid (pH 6-8) -1.42 8.46 -83.99 3 6 1 85 360.409 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.32e-01 g/l DrugBank-withdrawn
PUBCHEM_PATENT_ID EP0992241A1; US5795909; US5968253; WO1998022114A1; WO1999000136A1; WO1999030690A1; WO1999064037A1; WO2000006122A1; WO2000010582A2; WO2000012048A2; WO2000018404A1; WO2000025756A2; WO2000032196A2; WO2000050007A1; WO2000059475A1; WO2000061537A2; WO2000061541 IBM Patent Data

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 4300 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 4300 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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