ID: ALA5204678

Max Phase: Preclinical

Molecular Formula: C17H13ClN2O3S3

Molecular Weight: 424.96

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(Cl)c3)C2=O)cc1

Standard InChI:  InChI=1S/C17H13ClN2O3S3/c18-13-3-1-2-12(8-13)10-20-16(21)15(25-17(20)24)9-11-4-6-14(7-5-11)26(19,22)23/h1-9H,10H2,(H2,19,22,23)/b15-9-

Standard InChI Key:  PUGLUBLRDAVNPM-DHDCSXOGSA-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: 424.96

Molecular Weight (Monoisotopic): 423.9777

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 80.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.20

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -2.27

References

1. Zuo D, Do N, Hwang I, Ann J, Yu JW, Lee J..  (2022)  Design and synthesis of an N-benzyl 5-(4-sulfamoylbenzylidene-2-thioxothiazolidin-4-one scaffold as a novel NLRP3 inflammasome inhibitor.,  65  [PMID:35314328] [10.1016/j.bmcl.2022.128693]

Source

Source(1):

• Scientific Literature