ID: ALA5202588

Max Phase: Preclinical

Molecular Formula: C24H24ClN3O3S2

Molecular Weight: 502.06

Representations

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2N)C(=O)Cc2ccsc2)cc1

Standard InChI:  InChI=1S/C24H24ClN3O3S2/c1-2-11-27-33(30,31)22-6-3-18(4-7-22)9-12-28(24(29)14-19-10-13-32-17-19)16-20-15-21(25)5-8-23(20)26/h1,3-8,10,13,15,17,27H,9,11-12,14,16,26H2

Standard InChI Key:  DFAFKTIMQHXKIU-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: 502.06

Molecular Weight (Monoisotopic): 501.0948

AlogP: 3.71

#Rotatable Bonds: 10

Polar Surface Area: 92.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: 2.76

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -2.10

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