N-(5-chloro-2-propoxybenzyl)-4-fluoro-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)benzamide

ID: ALA5173327

Chembl Id: CHEMBL5173327

PubChem CID: 168276827

Max Phase: Preclinical

Molecular Formula: C28H28ClFN2O4S

Molecular Weight: 543.06

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C28H28ClFN2O4S/c1-3-16-31-37(34,35)26-12-5-21(6-13-26)15-17-32(28(33)22-7-10-25(30)11-8-22)20-23-19-24(29)9-14-27(23)36-18-4-2/h1,5-14,19,31H,4,15-18,20H2,2H3

Standard InChI Key:  XUDDOZDERLRZIJ-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA5173327

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2. Parent:

   

   ALA5173327

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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: 543.06

Molecular Weight (Monoisotopic): 542.1442

AlogP: 5.06

#Rotatable Bonds: 12

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 5.54

CX LogD: 5.53

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.87

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