N-(2-(sec-Butoxy)-5-chlorobenzyl)-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)-2-(thiophen-3-yl)acetamide

ID: ALA4536818

PubChem CID: 155548119

Max Phase: Preclinical

Molecular Formula: C28H31ClN2O4S2

Molecular Weight: 559.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC(C)CC)C(=O)Cc2ccsc2)cc1

Standard InChI:  InChI=1S/C28H31ClN2O4S2/c1-4-14-30-37(33,34)26-9-6-22(7-10-26)12-15-31(28(32)17-23-13-16-36-20-23)19-24-18-25(29)8-11-27(24)35-21(3)5-2/h1,6-11,13,16,18,20-21,30H,5,12,14-15,17,19H2,2-3H3

Standard InChI Key:  UNKCWPHIODEYHI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536818

   ---

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: 559.15

Molecular Weight (Monoisotopic): 558.1414

AlogP: 5.30

#Rotatable Bonds: 13

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 5

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: 5.57

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -2.12

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