ID: ALA3334504

Max Phase: Preclinical

Molecular Formula: C16H12F2N4O6

Molecular Weight: 394.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cc(F)cc2c1=O

Standard InChI:  InChI=1S/C16H12F2N4O6/c17-8-1-10-14(12(18)2-8)21(5-11(15(10)24)16(25)26)4-9(23)3-20-6-13(19-7-20)22(27)28/h1-2,5-7,9,23H,3-4H2,(H,25,26)

Standard InChI Key:  KZTOWTNNJSUVRY-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: 394.29

Molecular Weight (Monoisotopic): 394.0725

AlogP: 1.14

#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: 5.43

CX Basic pKa: 1.04

CX LogP: 1.47

CX LogD: -0.49

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.17

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