ID: ALA5196758

Max Phase: Preclinical

Molecular Formula: C27H30N2O4S2

Molecular Weight: 510.68

Representations

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2ccccc2OCCC)C(=O)Cc2ccsc2)cc1

Standard InChI:  InChI=1S/C27H30N2O4S2/c1-3-15-28-35(31,32)25-11-9-22(10-12-25)13-16-29(27(30)19-23-14-18-34-21-23)20-24-7-5-6-8-26(24)33-17-4-2/h1,5-12,14,18,21,28H,4,13,15-17,19-20H2,2H3

Standard InChI Key:  JRHZBPCLAOKXAR-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: 510.68

Molecular Weight (Monoisotopic): 510.1647

AlogP: 4.26

#Rotatable Bonds: 13

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa:

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -2.00

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