ID: ALA5171792

Max Phase: Preclinical

Molecular Formula: C22H22F2N2O5S2

Molecular Weight: 496.56

Representations

Canonical SMILES:  Cc1c(CCSCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C22H22F2N2O5S2/c1-15-17(9-11-32-12-10-31-26(27)28)13-22(16-3-6-19(7-4-16)33(2,29)30)25(15)18-5-8-20(23)21(24)14-18/h3-8,13-14H,9-12H2,1-2H3

Standard InChI Key:  WNTXMGSZKPVYTF-UHFFFAOYSA-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: 496.56

Molecular Weight (Monoisotopic): 496.0938

AlogP: 4.62

#Rotatable Bonds: 10

Polar Surface Area: 91.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -1.66

References

1. Saletti M, Maramai S, Reale A, Paolino M, Brogi S, Di Capua A, Cappelli A, Giorgi G, D'Avino D, Rossi A, Ghelardini C, Di Cesare Mannelli L, Sardella R, Carotti A, Woelkart G, Klösch B, Bigogno C, Dondio G, Anzini M..  (2022)  Novel analgesic/anti-inflammatory agents: 1,5-Diarylpyrrole nitrooxyethyl sulfides and related compounds as Cyclooxygenase-2 inhibitors containing a nitric oxide donor moiety endowed with vasorelaxant properties.,  241  [PMID:35932568] [10.1016/j.ejmech.2022.114615]

Source

Source(1):

• Scientific Literature