ID: ALA5180250

Max Phase: Preclinical

Molecular Formula: C27H28ClNO4S2

Molecular Weight: 530.11

Representations

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

Standard InChI:  InChI=1S/C27H28ClNO4S2/c1-3-14-33-26-10-7-24(28)18-23(26)19-29(27(30)17-22-12-15-34-20-22)13-11-21-5-8-25(9-6-21)35(31,32)16-4-2/h2,5-10,12,15,18,20H,3,11,13-14,16-17,19H2,1H3

Standard InChI Key:  GGDNPZOKUAOWJP-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: 530.11

Molecular Weight (Monoisotopic): 529.1148

AlogP: 5.41

#Rotatable Bonds: 12

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.91

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