ID: ALA4278966

Max Phase: Preclinical

Molecular Formula: C24H25ClN2O5S

Molecular Weight: 488.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CNS(=O)(=O)c2ccc(CCNC(=O)c3cc(Cl)ccc3OC)cc2)cc1

Standard InChI:  InChI=1S/C24H25ClN2O5S/c1-31-20-8-3-18(4-9-20)16-27-33(29,30)21-10-5-17(6-11-21)13-14-26-24(28)22-15-19(25)7-12-23(22)32-2/h3-12,15,27H,13-14,16H2,1-2H3,(H,26,28)

Standard InChI Key:  ZVJMBZPPJPIYMZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 488.99

Molecular Weight (Monoisotopic): 488.1173

AlogP: 3.81

#Rotatable Bonds: 10

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.16

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.34

References

1. Fulp J, He L, Toldo S, Jiang Y, Boice A, Guo C, Li X, Rolfe A, Sun D, Abbate A, Wang XY, Zhang S..  (2018)  Structural Insights of Benzenesulfonamide Analogues as NLRP3 Inflammasome Inhibitors: Design, Synthesis, and Biological Characterization.,  61  (12): [PMID:29877709] [10.1021/acs.jmedchem.8b00733]

Source

Source(1):

• Scientific Literature