ID: ALA5209001

Max Phase: Preclinical

Molecular Formula: C22H22N2O4S2

Molecular Weight: 442.56

Representations

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)Cc2ccsc2)cc1

Standard InChI:  InChI=1S/C22H22N2O4S2/c1-2-11-23-30(26,27)21-7-5-18(6-8-21)9-12-24(16-20-4-3-13-28-20)22(25)15-19-10-14-29-17-19/h1,3-8,10,13-14,17,23H,9,11-12,15-16H2

Standard InChI Key:  AMIGDMNCHIUADJ-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: 442.56

Molecular Weight (Monoisotopic): 442.1021

AlogP: 3.07

#Rotatable Bonds: 10

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.13

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -2.35

References

1. Xu Y, Xu Y, Blevins H, Guo C, Biby S, Wang XY, Wang C, Zhang S..  (2022)  Development of sulfonamide-based NLRP3 inhibitors: Further modifications and optimization through structure-activity relationship studies.,  238  [PMID:35635948] [10.1016/j.ejmech.2022.114468]

Source

Source(1):

• Scientific Literature