N-(5-chloro-2-propoxybenzyl)-N-(4-(N-(prop-2-yn-1-yl)sulfamoyl)phenethyl)benzo[d]thiophene-3-carboxamide

ID: ALA5208422

Chembl Id: CHEMBL5208422

PubChem CID: 168297490

Max Phase: Preclinical

Molecular Formula: C30H29ClN2O4S2

Molecular Weight: 581.16

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H29ClN2O4S2/c1-3-16-32-39(35,36)25-12-9-22(10-13-25)15-17-33(20-23-19-24(31)11-14-28(23)37-18-4-2)30(34)27-21-38-29-8-6-5-7-26(27)29/h1,5-14,19,21,32H,4,15-18,20H2,2H3

Standard InChI Key:  QTTOTSJPVAAYQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208422

   ---

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: 581.16

Molecular Weight (Monoisotopic): 580.1257

AlogP: 6.14

#Rotatable Bonds: 12

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: 6.27

CX LogD: 6.27

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.87

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