ID: ALA5175251

Max Phase: Preclinical

Molecular Formula: C28H31ClN2O4S2

Molecular Weight: 559.15

Representations

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

Standard InChI:  InChI=1S/C28H31ClN2O4S2/c1-4-14-30(3)37(33,34)26-9-6-22(7-10-26)12-15-31(28(32)18-23-13-17-36-21-23)20-24-19-25(29)8-11-27(24)35-16-5-2/h1,6-11,13,17,19,21H,5,12,14-16,18,20H2,2-3H3

Standard InChI Key:  UTNFSSRVCLQXAQ-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: 559.15

Molecular Weight (Monoisotopic): 558.1414

AlogP: 5.26

#Rotatable Bonds: 13

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -2.08

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