ID: ALA4786380

Max Phase: Preclinical

Molecular Formula: C13H13N5O6

Molecular Weight: 335.28

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1

Standard InChI:  InChI=1S/C13H13N5O6/c1-9-15-8-12(17(20)21)16(9)7-6-14-11(19)4-2-10-3-5-13(24-10)18(22)23/h2-5,8H,6-7H2,1H3,(H,14,19)/b4-2+

Standard InChI Key:  SSZNTLHKCSTOOR-DUXPYHPUSA-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: 335.28

Molecular Weight (Monoisotopic): 335.0866

AlogP: 1.43

#Rotatable Bonds: 7

Polar Surface Area: 146.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.28

CX LogP: 0.70

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: -1.60

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