Sodium ((3,5-dimethylphenyl)carbamoyl)((4-(2-hydroxypropan-2-yl)furan-2-yl)sulfonyl)amide

ID: ALA5184952

Chembl Id: CHEMBL5184952

PubChem CID: 164946757

Max Phase: Preclinical

Molecular Formula: C16H19N2NaO5S

Molecular Weight: 352.41

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)c1.[Na+]

Standard InChI:  InChI=1S/C16H20N2O5S.Na/c1-10-5-11(2)7-13(6-10)17-15(19)18-24(21,22)14-8-12(9-23-14)16(3,4)20;/h5-9,20H,1-4H3,(H2,17,18,19);/q;+1/p-1

Standard InChI Key:  CRCJPDAMPOLGQC-UHFFFAOYSA-M

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: 352.41

Molecular Weight (Monoisotopic): 352.1093

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 108.64

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.01

CX Basic pKa: ┄

CX LogP: 2.66

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.81

References

1. Narros-Fernández P, Chioua M, Petcu SA, Diez-Iriepa D, Cerrada-Gálvez L, Decouty-Pérez C, Palomino-Antolín A, Ramos E, Farré-Alins V, López-Rodríguez AB, Romero A, Marco-Contelles J, Egea J..  (2022)  Synthesis and Pharmacological Evaluation of New N-Sulfonylureas as NLRP3 Inflammasome Inhibitors: Identification of a Hit Compound to Treat Gout.,  65  (8.0): [PMID:35403430] [10.1021/acs.jmedchem.2c00149]

Source

Source(1):

• Scientific Literature