ID: ALA5197119

Max Phase: Preclinical

Molecular Formula: C15H16N2O4S

Molecular Weight: 320.37

Representations

Canonical SMILES:  COc1ccc(CC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1

Standard InChI:  InChI=1S/C15H16N2O4S/c1-21-13-7-5-11(6-8-13)9-15(18)17-12-3-2-4-14(10-12)22(16,19)20/h2-8,10H,9H2,1H3,(H,17,18)(H2,16,19,20)

Standard InChI Key:  BQBOTFGKPRWYIN-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: 320.37

Molecular Weight (Monoisotopic): 320.0831

AlogP: 1.52

#Rotatable Bonds: 5

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.08

CX Basic pKa:

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.82

References

1. Jiao Y, Nan J, Mu B, Zhang Y, Zhou N, Yang S, Zhang S, Lin W, Wang F, Xia A, Cao Z, Chen P, Pan Z, Lin G, Pan S, Bin H, Li L, Yang S..  (2022)  Discovery of a novel and potent inhibitor with differential species-specific effects against NLRP3 and AIM2 inflammasome-dependent pyroptosis.,  232  [PMID:35183871] [10.1016/j.ejmech.2022.114194]

Source

Source(1):

• Scientific Literature