N-(5-Chloro-2-propoxybenzyl)-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)-1,2,5-thiadiazole-3-carboxamide

ID: ALA4570220

PubChem CID: 155562675

Max Phase: Preclinical

Molecular Formula: C24H25ClN4O4S2

Molecular Weight: 533.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2cnsn2)cc1

Standard InChI:  InChI=1S/C24H25ClN4O4S2/c1-3-12-27-35(31,32)21-8-5-18(6-9-21)11-13-29(24(30)22-16-26-34-28-22)17-19-15-20(25)7-10-23(19)33-14-4-2/h1,5-10,15-16,27H,4,11-14,17H2,2H3

Standard InChI Key:  QIXGWAGREYCNSE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4570220

   ---

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: 533.08

Molecular Weight (Monoisotopic): 532.1006

AlogP: 3.78

#Rotatable Bonds: 12

Polar Surface Area: 101.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.97

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