N-(5-chloro-2-propoxybenzyl)-N-(4-(N-neopentylsulfamoyl)phenethyl)-2-(thiophen-3-yl)acetamide

ID: ALA5188605

Chembl Id: CHEMBL5188605

PubChem CID: 168280780

Max Phase: Preclinical

Molecular Formula: C29H37ClN2O4S2

Molecular Weight: 577.21

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(Cl)cc1CN(CCc1ccc(S(=O)(=O)NCC(C)(C)C)cc1)C(=O)Cc1ccsc1

Standard InChI:  InChI=1S/C29H37ClN2O4S2/c1-5-15-36-27-11-8-25(30)18-24(27)19-32(28(33)17-23-13-16-37-20-23)14-12-22-6-9-26(10-7-22)38(34,35)31-21-29(2,3)4/h6-11,13,16,18,20,31H,5,12,14-15,17,19,21H2,1-4H3

Standard InChI Key:  SNCGZUVEYSCTAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188605

   ---

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

Calculated Properties

Molecular Weight: 577.21

Molecular Weight (Monoisotopic): 576.1883

AlogP: 6.33

#Rotatable Bonds: 13

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.17

CX Basic pKa: ┄

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.26

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