ID: ALA3334872

Max Phase: Preclinical

Molecular Formula: C17H16N4O6

Molecular Weight: 372.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1cnc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C17H16N4O6/c1-10-2-3-14-12(4-10)16(23)13(17(24)25)7-20(14)6-11(22)5-19-8-15(18-9-19)21(26)27/h2-4,7-9,11,22H,5-6H2,1H3,(H,24,25)

Standard InChI Key:  CNKIFQKRCHLUHE-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: 372.34

Molecular Weight (Monoisotopic): 372.1070

AlogP: 1.17

#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: 5.63

CX Basic pKa: 1.07

CX LogP: 1.70

CX LogD: -0.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.13

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