ID: ALA3334886

Max Phase: Preclinical

Molecular Formula: C18H18N4O7

Molecular Weight: 402.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1c([N+](=O)[O-])cnc1C

Standard InChI:  InChI=1S/C18H18N4O7/c1-10-19-6-16(22(27)28)21(10)8-11(23)7-20-9-14(18(25)26)17(24)13-5-12(29-2)3-4-15(13)20/h3-6,9,11,23H,7-8H2,1-2H3,(H,25,26)

Standard InChI Key:  SWMQLQOLXXQOOG-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: 402.36

Molecular Weight (Monoisotopic): 402.1175

AlogP: 1.18

#Rotatable Bonds: 7

Polar Surface Area: 149.72

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.28

CX Basic pKa: 3.02

CX LogP: 0.64

CX LogD: -1.47

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.10

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