ID: ALA5205215

Max Phase: Preclinical

Molecular Formula: C31H31ClN2O4S2

Molecular Weight: 595.19

Representations

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2csc3ccccc23)cc1

Standard InChI:  InChI=1S/C31H31ClN2O4S2/c1-3-16-33-40(36,37)27-12-9-23(10-13-27)15-17-34(21-24-19-26(32)11-14-29(24)38-18-4-2)31(35)20-25-22-39-30-8-6-5-7-28(25)30/h1,5-14,19,22,33H,4,15-18,20-21H2,2H3

Standard InChI Key:  SULZWNXTXGXYBT-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: 595.19

Molecular Weight (Monoisotopic): 594.1414

AlogP: 6.07

#Rotatable Bonds: 13

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.13

CX Basic pKa:

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.86

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