ID: ALA3334871

Max Phase: Preclinical

Molecular Formula: C20H22N4O7

Molecular Weight: 430.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(OC)cc2c1=O

Standard InChI:  InChI=1S/C20H22N4O7/c1-4-31-20(27)16-11-22(17-6-5-14(30-3)7-15(17)19(16)26)9-13(25)10-23-12(2)21-8-18(23)24(28)29/h5-8,11,13,25H,4,9-10H2,1-3H3

Standard InChI Key:  CJHZKPCUXAQZCW-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: 430.42

Molecular Weight (Monoisotopic): 430.1488

AlogP: 1.66

#Rotatable Bonds: 8

Polar Surface Area: 138.72

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.02

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.20

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