ID: ALA2381920

Max Phase: Preclinical

Molecular Formula: C15H13F2NO4

Molecular Weight: 309.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cn(CC2CO2)c2c(F)cc(F)cc2c1=O

Standard InChI:  InChI=1S/C15H13F2NO4/c1-2-21-15(20)11-6-18(5-9-7-22-9)13-10(14(11)19)3-8(16)4-12(13)17/h3-4,6,9H,2,5,7H2,1H3

Standard InChI Key:  GGLBPJLVEJTFGV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 309.27

Molecular Weight (Monoisotopic): 309.0813

AlogP: 1.86

#Rotatable Bonds: 4

Polar Surface Area: 60.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.91

References

1. Cui SF, Ren Y, Zhang SL, Peng XM, Damu GL, Geng RX, Zhou CH..  (2013)  Synthesis and biological evaluation of a class of quinolone triazoles as potential antimicrobial agents and their interactions with calf thymus DNA.,  23  (11): [PMID:23602443] [10.1016/j.bmcl.2013.03.118]

2. Cui SF, Peng LP, Zhang HZ, Rasheed S, Vijaya Kumar K, Zhou CH..  (2014)  Novel hybrids of metronidazole and quinolones: synthesis, bioactive evaluation, cytotoxicity, preliminary antimicrobial mechanism and effect of metal ions on their transportation by human serum albumin.,  86  [PMID:25173851] [10.1016/j.ejmech.2014.08.063]

Source

Source(1):

• Scientific Literature