ID: ALA3334869

Max Phase: Preclinical

Molecular Formula: C19H18Cl2N4O6

Molecular Weight: 469.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(Cl)cc(Cl)cc2c1=O

Standard InChI:  InChI=1S/C19H18Cl2N4O6/c1-3-31-19(28)14-9-23(17-13(18(14)27)4-11(20)5-15(17)21)7-12(26)8-24-10(2)22-6-16(24)25(29)30/h4-6,9,12,26H,3,7-8H2,1-2H3

Standard InChI Key:  CMAOUCYIMBFWDO-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: 469.28

Molecular Weight (Monoisotopic): 468.0603

AlogP: 2.96

#Rotatable Bonds: 7

Polar Surface Area: 129.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.02

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.32

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