ID: ALA4789562

Max Phase: Preclinical

Molecular Formula: C13H14N4O4

Molecular Weight: 290.28

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C13H14N4O4/c1-10-14-9-12(17(19)20)16(10)7-8-21-13(18)15-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,18)

Standard InChI Key:  MTETXMOJWBQKRZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 290.28

Molecular Weight (Monoisotopic): 290.1015

AlogP: 2.35

#Rotatable Bonds: 5

Polar Surface Area: 99.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.04

CX Basic pKa: 3.27

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.86

References

1. Riches A,Hart CJS,Trenholme KR,Skinner-Adams TS.  (2020)  Anti-Giardia Drug Discovery: Current Status and Gut Feelings.,  63  (22.0): [PMID:32869995] [10.1021/acs.jmedchem.0c00910]

2. Patel OPS, Jesumoroti OJ, Legoabe LJ, Beteck RM..  (2021)  Metronidazole-conjugates: A comprehensive review of recent developments towards synthesis and medicinal perspective.,  210  [PMID:33234343] [10.1016/j.ejmech.2020.112994]

Source

Source(1):

• Scientific Literature