N-(5-chloro-2-propoxybenzyl)-N-(4-(prop-2-yn-1-ylsulfonyl)phenethyl)benzo[b]thiophene-3-carboxamide

ID: ALA5207986

Chembl Id: CHEMBL5207986

PubChem CID: 168296582

Max Phase: Preclinical

Molecular Formula: C30H28ClNO4S2

Molecular Weight: 566.14

Names and Identifiers

Canonical SMILES:  C#CCS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2csc3ccccc23)cc1

Standard InChI:  InChI=1S/C30H28ClNO4S2/c1-3-17-36-28-14-11-24(31)19-23(28)20-32(30(33)27-21-37-29-8-6-5-7-26(27)29)16-15-22-9-12-25(13-10-22)38(34,35)18-4-2/h2,5-14,19,21H,3,15-18,20H2,1H3

Standard InChI Key:  QEJDBDYWAGDSOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207986

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 566.14

Molecular Weight (Monoisotopic): 565.1148

AlogP: 6.64

#Rotatable Bonds: 11

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.66

References

1. Xu Y, Xu Y, Blevins H, Guo C, Biby S, Wang XY, Wang C, Zhang S..  (2022)  Development of sulfonamide-based NLRP3 inhibitors: Further modifications and optimization through structure-activity relationship studies.,  238  [PMID:35635948] [10.1016/j.ejmech.2022.114468]

Source

Source(1):

• Scientific Literature