N-(5-chloro-2-nitrobenzyl)-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)-2-(thiophen-3-yl)acetamide

ID: ALA5177480

Chembl Id: CHEMBL5177480

PubChem CID: 164848770

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O5S2

Molecular Weight: 532.04

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(=O)Cc2ccsc2)cc1

Standard InChI:  InChI=1S/C24H22ClN3O5S2/c1-2-11-26-35(32,33)22-6-3-18(4-7-22)9-12-27(24(29)14-19-10-13-34-17-19)16-20-15-21(25)5-8-23(20)28(30)31/h1,3-8,10,13,15,17,26H,9,11-12,14,16H2

Standard InChI Key:  PSCBXAMNXDCGEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177480

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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: 532.04

Molecular Weight (Monoisotopic): 531.0689

AlogP: 4.04

#Rotatable Bonds: 11

Polar Surface Area: 109.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -2.32

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