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

ID: ALA4567140

PubChem CID: 155544691

Max Phase: Preclinical

Molecular Formula: C29H31ClN2O4S

Molecular Weight: 539.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C29H31ClN2O4S/c1-3-17-31-37(34,35)27-13-10-23(11-14-27)16-18-32(29(33)20-24-8-6-5-7-9-24)22-25-21-26(30)12-15-28(25)36-19-4-2/h1,5-15,21,31H,4,16-20,22H2,2H3

Standard InChI Key:  KINWLAHPZMYNSZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4567140

   ---

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: 539.10

Molecular Weight (Monoisotopic): 538.1693

AlogP: 4.85

#Rotatable Bonds: 13

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.63

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