ID: ALA4551611

Max Phase: Preclinical

Molecular Formula: C12H10N2O5S

Molecular Weight: 294.29

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2O)c1

Standard InChI:  InChI=1S/C12H10N2O5S/c15-12-7-2-1-6-11(12)13-20(18,19)10-5-3-4-9(8-10)14(16)17/h1-8,13,15H

Standard InChI Key:  FEFUMBFOUOVWMC-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: 294.29

Molecular Weight (Monoisotopic): 294.0310

AlogP: 2.10

#Rotatable Bonds: 4

Polar Surface Area: 109.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.73

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: -1.83

References

1. Brai A, Martelli F, Riva V, Garbelli A, Fazi R, Zamperini C, Pollutri A, Falsitta L, Ronzini S, Maccari L, Maga G, Giannecchini S, Botta M..  (2019)  DDX3X Helicase Inhibitors as a New Strategy To Fight the West Nile Virus Infection.,  62  (5): [PMID:30721061] [10.1021/acs.jmedchem.8b01403]

2. Brai A, Trivisani CI, Poggialini F, Pasqualini C, Vagaggini C, Dreassi E..  (2022)  DEAD-Box Helicase DDX3X as a Host Target against Emerging Viruses: New Insights for Medicinal Chemical Approaches.,  65  (15.0): [PMID:35899912] [10.1021/acs.jmedchem.2c00755]

Source

Source(1):

• Scientific Literature