N-(benzo[d][1,3]dioxol-4-ylmethyl)-2-(4-fluorophenyl)-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)acetamide

ID: ALA5192289

Chembl Id: CHEMBL5192289

PubChem CID: 168287907

Max Phase: Preclinical

Molecular Formula: C27H25FN2O5S

Molecular Weight: 508.57

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cccc3c2OCO3)C(=O)Cc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C27H25FN2O5S/c1-2-15-29-36(32,33)24-12-8-20(9-13-24)14-16-30(26(31)17-21-6-10-23(28)11-7-21)18-22-4-3-5-25-27(22)35-19-34-25/h1,3-13,29H,14-19H2

Standard InChI Key:  GTSNNKAIWCROBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192289

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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: 508.57

Molecular Weight (Monoisotopic): 508.1468

AlogP: 3.28

#Rotatable Bonds: 10

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.43

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