N-(5-Chloro-2-propoxybenzyl)-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)-2-(pyridin-4-yl)acetamide

ID: ALA4520880

PubChem CID: 155542532

Max Phase: Preclinical

Molecular Formula: C28H30ClN3O4S

Molecular Weight: 540.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccncc2)cc1

Standard InChI:  InChI=1S/C28H30ClN3O4S/c1-3-14-31-37(34,35)26-8-5-22(6-9-26)13-17-32(28(33)19-23-11-15-30-16-12-23)21-24-20-25(29)7-10-27(24)36-18-4-2/h1,5-12,15-16,20,31H,4,13-14,17-19,21H2,2H3

Standard InChI Key:  CZBGORNBMHIXKZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4520880

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 540.09

Molecular Weight (Monoisotopic): 539.1646

AlogP: 4.25

#Rotatable Bonds: 13

Polar Surface Area: 88.60

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: 5.04

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.70

References

1. Jiang Y, He L, Green J, Blevins H, Guo C, Patel SH, Halquist MS, McRae M, Venitz J, Wang XY, Zhang S..  (2019)  Discovery of Second-Generation NLRP3 Inflammasome Inhibitors: Design, Synthesis, and Biological Characterization.,  62  (21): [PMID:31626545] [10.1021/acs.jmedchem.9b01155]

Source

Source(1):

• Scientific Literature