ID: ALA5184697

Max Phase: Preclinical

Molecular Formula: C29H32ClFN2O4S

Molecular Weight: 559.10

Representations

Canonical SMILES:  CCCOc1ccc(Cl)cc1CN(CCc1ccc(S(=O)(=O)N2CCC2)cc1)C(=O)Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C29H32ClFN2O4S/c1-2-18-37-28-13-8-25(30)20-24(28)21-32(29(34)19-23-4-9-26(31)10-5-23)17-14-22-6-11-27(12-7-22)38(35,36)33-15-3-16-33/h4-13,20H,2-3,14-19,21H2,1H3

Standard InChI Key:  OXMZOLQYQRVKBH-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: 559.10

Molecular Weight (Monoisotopic): 558.1755

AlogP: 5.48

#Rotatable Bonds: 12

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.88

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