Details of the Drug

General Information of Drug (ID: DMPWNDB)

Drug Name

Balofloxacin

Synonyms

Baloxin; Balofloxacin [INN]; Q 35; (+-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-(methylamino)piperidino)-4-oxo-3-quinoline arboxylic acid; (+-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-(methylamino)piperidino)-4-oxo-3-quinolinecarboxylic acid; 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Gram-positive bacterial infection	1B74-1G40	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

389.4

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 14.6735 micromolar/kg/day [2]

Chemical Identifiers

Formula: C20H24FN3O4
IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Canonical SMILES: CNC1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI: InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)
InChIKey: MGQLHRYJBWGORO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65958
CAS Number: 127294-70-6
TTD ID: D00XHD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Penicillin binding protein (Bact PBP)	TTJP4SM	NOUNIPROTAC	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Potassium voltage-gated channel subfamily H member 2 (KCNH2)	OTZX881H	KCNH2_HUMAN	Protein Interaction/Cellular Processes	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging drugs for bacterial urinary tract infections. Expert Opin Emerg Drugs. 2005 May;10(2):275-98.
2	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
3	Computational and experimental studies on the inhibitory mechanism of hydroxychloroquine on hERG. Toxicology. 2021 Jun 30;458:152822. doi: 10.1016/j.tox.2021.152822. Epub 2021 May 28.