ID: ALA5280919

Max Phase: Preclinical

Molecular Formula: C12H9N5O3S2

Molecular Weight: 335.37

Representations

Canonical SMILES:  Cn1c([N+](=O)[O-])cnc1/C=C1\S/C(=N/c2cccs2)NC1=O

Standard InChI:  InChI=1S/C12H9N5O3S2/c1-16-8(13-6-10(16)17(19)20)5-7-11(18)15-12(22-7)14-9-3-2-4-21-9/h2-6H,1H3,(H,14,15,18)/b7-5-

Standard InChI Key:  CUTQTQFXBASELF-ALCCZGGFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 335.37

Molecular Weight (Monoisotopic): 335.0147

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 102.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.66

CX Basic pKa: 1.92

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: -1.83

References

1. Ghobadi E, Ghanbarimasir Z, Emami S..  (2021)  A review on the structures and biological activities of anti-Helicobacter pylori agents.,  223  [PMID:34218084] [10.1016/j.ejmech.2021.113669]

Source

Source(1):

• Scientific Literature