sodium (ethoxycarbonyl)((4-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)sulfonyl)amide

ID: ALA5286382

Chembl Id: CHEMBL5286382

Max Phase: Preclinical

Molecular Formula: C20H17F3N3NaO4S

Molecular Weight: 453.44

Names and Identifiers

Canonical SMILES:  CCOC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.[Na+]

Standard InChI:  InChI=1S/C20H18F3N3O4S.Na/c1-3-30-19(27)25-31(28,29)16-10-8-15(9-11-16)26-17(12-18(24-26)20(21,22)23)14-6-4-13(2)5-7-14;/h4-12H,3H2,1-2H3,(H,25,27);/q;+1/p-1

Standard InChI Key:  FJMFTALBWYGNNS-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: 453.44

Molecular Weight (Monoisotopic): 453.0970

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 90.29

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.96

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.37

References

1. Chen W, Xu Q, Ma X, Mo J, Lin G, He G, Chu Z, Li J..  (2023)  Synthesis and biological evaluation of N-(benzene sulfonyl)acetamide derivatives as anti-inflammatory and analgesic agents with COX-2/5-LOX/TRPV1 multifunctional inhibitory activity.,  80  [PMID:36481449] [10.1016/j.bmcl.2022.129101]

Source

Source(1):

• Scientific Literature