7-(4-(2-(1H-1,2,3-triazol-1-yl)ethyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4648966

Chembl Id: CHEMBL4648966

PubChem CID: 156021794

Max Phase: Preclinical

Molecular Formula: C22H25FN6O4

Molecular Weight: 456.48

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1c(N2CCN(CCn3ccnn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C22H25FN6O4/c1-33-21-18-15(20(30)16(22(31)32)13-29(18)14-2-3-14)12-17(23)19(21)27-9-6-26(7-10-27)8-11-28-5-4-24-25-28/h4-5,12-14H,2-3,6-11H2,1H3,(H,31,32)

Standard InChI Key:  FILDTXRBBJSECM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4648966

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Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus epidermidis (22802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecium (13803 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter calcoaceticus (618 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterobacter cloacae (7976 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella aerogenes (4963 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Serratia marcescens (3237 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Morganella morganii (1291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Providencia rettgeri (925 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Proteus vulgaris (5823 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Proteus mirabilis (3894 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Stenotrophomonas maltophilia (1743 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Citrobacter freundii (1864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 456.48Molecular Weight (Monoisotopic): 456.1921AlogP: 1.60#Rotatable Bonds: 7
Polar Surface Area: 105.72Molecular Species: ACIDHBA: 9HBD: 1
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.37CX Basic pKa: 6.13CX LogP: 0.70CX LogD: -0.29
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.57Np Likeness Score: -1.12

References

1. Suaifan GARY, Mohammed AAM..  (2019)  Fluoroquinolones structural and medicinal developments (2013-2018): Where are we now?,  27  (14): [PMID:31182257] [10.1016/j.bmc.2019.05.038]
2. Zhang B.  (2019)  Comprehensive review on the anti-bacterial activity of 1,2,3-triazole hybrids.,  168  [PMID:30826511] [10.1016/j.ejmech.2019.02.055]

Source