ID: ALA5180981

Max Phase: Preclinical

Molecular Formula: C22H23FN2O6S2

Molecular Weight: 494.57

Representations

Canonical SMILES:  Cc1c(CC[S+]([O-])CCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C22H23FN2O6S2/c1-16-18(11-13-32(28)14-12-31-25(26)27)15-22(24(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)33(2,29)30/h3-10,15H,11-14H2,1-2H3

Standard InChI Key:  YHKVTAALRDHDQM-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: 494.57

Molecular Weight (Monoisotopic): 494.0982

AlogP: 3.49

#Rotatable Bonds: 10

Polar Surface Area: 114.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -1.20

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