ID: ALA5191131

Max Phase: Preclinical

Molecular Formula: C26H29ClN2O3S2

Molecular Weight: 517.12

Representations

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2ccsc2)Cc2cc(Cl)ccc2OCCC)cc1

Standard InChI:  InChI=1S/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3

Standard InChI Key:  JDANDDYFURDEGF-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: 517.12

Molecular Weight (Monoisotopic): 516.1308

AlogP: 5.35

#Rotatable Bonds: 13

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.31

CX Basic pKa: 7.56

CX LogP: 5.82

CX LogD: 5.43

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -2.15

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