ID: ALA3334879

Max Phase: Preclinical

Molecular Formula: C17H14F2N4O6

Molecular Weight: 408.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(F)cc(F)c21

Standard InChI:  InChI=1S/C17H14F2N4O6/c1-8-20-4-14(23(28)29)22(8)6-10(24)5-21-7-12(17(26)27)16(25)11-2-9(18)3-13(19)15(11)21/h2-4,7,10,24H,5-6H2,1H3,(H,26,27)

Standard InChI Key:  JJFPVLBWCZTRFJ-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: 408.32

Molecular Weight (Monoisotopic): 408.0881

AlogP: 1.45

#Rotatable Bonds: 6

Polar Surface Area: 140.49

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.33

CX Basic pKa: 3.02

CX LogP: 1.09

CX LogD: -0.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.27

References

1. 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