ID: ALA4878991

Max Phase: Preclinical

Molecular Formula: C19H17N7O2S

Molecular Weight: 407.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCn1c(-c2ccncc2)nn(-c2ccccc2)c1=S

Standard InChI:  InChI=1S/C19H17N7O2S/c1-14-21-13-17(26(27)28)23(14)11-12-24-18(15-7-9-20-10-8-15)22-25(19(24)29)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3

Standard InChI Key:  JOSYXVZOCLTDNQ-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: 407.46

Molecular Weight (Monoisotopic): 407.1164

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 96.60

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.63

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.28

Np Likeness Score: -1.69

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