ID: ALA143121

Max Phase: Preclinical

Molecular Formula: C10H11N3O5S

Molecular Weight: 285.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C10H11N3O5S/c11-6-7-17-9-10(13(14)18-12-9)19(15,16)8-4-2-1-3-5-8/h1-5H,6-7,11H2

Standard InChI Key:  SUCPVIMFQOVPMJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 285.28

Molecular Weight (Monoisotopic): 285.0419

AlogP: -0.52

#Rotatable Bonds: 5

Polar Surface Area: 122.36

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: -0.82

CX LogD: -2.31

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -0.95

References

1. Sorba G, Medana C, Fruttero R, Cena C, Di Stilo A, Galli U, Gasco A..  (1997)  Water soluble furoxan derivatives as NO prodrugs.,  40  (4): [PMID:9046336] [10.1021/jm960379t]

2. Zang Y, Huang L, Chen X, Li C, Ma J, Chen X, Zhang D, Lai F..  (2022)  Novel nitric oxide-releasing derivatives of pyranocarbazole as antitumor agents: Design, synthesis, biological evaluation, and nitric oxide release studies.,  244  [PMID:36270090] [10.1016/j.ejmech.2022.114832]

Source

Source(1):

• Scientific Literature