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

ID: ALA5273339

Chembl Id: CHEMBL5273339

Max Phase: Preclinical

Molecular Formula: C25H18F3N3Na2O5S

Molecular Weight: 531.51

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)ccc1[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C25H20F3N3O5S.2Na/c1-15-3-5-16(6-4-15)20-14-23(25(26,27)28)29-31(20)18-8-10-19(11-9-18)37(34,35)30-24(33)17-7-12-21(32)22(13-17)36-2;;/h3-14H,1-2H3,(H2,30,32,33);;/q;2*+1/p-2

Standard InChI Key:  NQHQSRIKOQLGPT-UHFFFAOYSA-L

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: 531.51

Molecular Weight (Monoisotopic): 531.1076

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 110.52

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.31

CX Basic pKa: ┄

CX LogP: 5.39

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.03

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