ID: ALA3334880

Max Phase: Preclinical

Molecular Formula: C18H18N4O6

Molecular Weight: 386.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1c([N+](=O)[O-])cnc1C

Standard InChI:  InChI=1S/C18H18N4O6/c1-10-3-4-15-13(5-10)17(24)14(18(25)26)9-20(15)7-12(23)8-21-11(2)19-6-16(21)22(27)28/h3-6,9,12,23H,7-8H2,1-2H3,(H,25,26)

Standard InChI Key:  YSGCDTKLSKSERM-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: 386.36

Molecular Weight (Monoisotopic): 386.1226

AlogP: 1.48

#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: 5.45

CX Basic pKa: 3.02

CX LogP: 1.32

CX LogD: -0.63

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.22

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