ID: ALA5204615

Max Phase: Preclinical

Molecular Formula: C26H23ClN2O4S3

Molecular Weight: 559.13

Representations

Canonical SMILES:  COc1ccc(Cl)cc1CN1C(=O)/C(=C/c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)SC1=S

Standard InChI:  InChI=1S/C26H23ClN2O4S3/c1-33-23-12-9-21(27)16-20(23)17-29-25(30)24(35-26(29)34)15-19-7-10-22(11-8-19)36(31,32)28-14-13-18-5-3-2-4-6-18/h2-12,15-16,28H,13-14,17H2,1H3/b24-15-

Standard InChI Key:  CMVMVAMJAGKRHJ-IWIPYMOSSA-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: 559.13

Molecular Weight (Monoisotopic): 558.0508

AlogP: 5.27

#Rotatable Bonds: 9

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.15

CX Basic pKa:

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.77

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