N-(5-Chloro-2-propoxybenzyl)-3-phenyl-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)propanamide

ID: ALA4521108

PubChem CID: 155542460

Max Phase: Preclinical

Molecular Formula: C30H33ClN2O4S

Molecular Weight: 553.12

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)CCc2ccccc2)cc1

Standard InChI:  InChI=1S/C30H33ClN2O4S/c1-3-19-32-38(35,36)28-14-10-25(11-15-28)18-20-33(30(34)17-12-24-8-6-5-7-9-24)23-26-22-27(31)13-16-29(26)37-21-4-2/h1,5-11,13-16,22,32H,4,12,17-21,23H2,2H3

Standard InChI Key:  AKPLYEVYSJTITR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4521108

    ---

Associated Targets(non-human)

Nlrp3 NACHT, LRR and PYD domains-containing protein 3 (641 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 553.12Molecular Weight (Monoisotopic): 552.1850AlogP: 5.24#Rotatable Bonds: 14
Polar Surface Area: 75.71Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.13CX Basic pKa: CX LogP: 5.82CX LogD: 5.82
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.28Np Likeness Score: -1.51

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