ID: ALA4859605

Max Phase: Preclinical

Molecular Formula: C14H17N3O3

Molecular Weight: 275.31

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1COCCn1c([N+](=O)[O-])cnc1C

Standard InChI:  InChI=1S/C14H17N3O3/c1-11-5-3-4-6-13(11)10-20-8-7-16-12(2)15-9-14(16)17(18)19/h3-6,9H,7-8,10H2,1-2H3

Standard InChI Key:  HDITUHURFZGMEF-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: 275.31

Molecular Weight (Monoisotopic): 275.1270

AlogP: 2.62

#Rotatable Bonds: 6

Polar Surface Area: 70.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.03

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.46

Np Likeness Score: -1.80

References

1. 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