ID: ALA5272172

Max Phase: Preclinical

Molecular Formula: C24H17F3N3NaO3S

Molecular Weight: 485.49

Representations

Canonical SMILES:  Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)c3ccccc3)cc2)cc1.[Na+]

Standard InChI:  InChI=1S/C24H18F3N3O3S.Na/c1-16-7-9-17(10-8-16)21-15-22(24(25,26)27)28-30(21)19-11-13-20(14-12-19)34(32,33)29-23(31)18-5-3-2-4-6-18;/h2-15H,1H3,(H,29,31);/q;+1/p-1

Standard InChI Key:  VQVAOQIYIYYOJN-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

Properties

Molecular Weight: 485.49

Molecular Weight (Monoisotopic): 485.1021

AlogP: 4.99

#Rotatable Bonds: 5

Polar Surface Area: 81.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.31

CX Basic pKa:

CX LogP: 5.85

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.35

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