ID: ALA5283814

Max Phase: Preclinical

Molecular Formula: C27H20F3N3Na2O5S

Molecular Weight: 557.55

Representations

Canonical SMILES:  COc1cc(/C=C/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/C27H22F3N3O5S.2Na/c1-17-3-7-19(8-4-17)22-16-25(27(28,29)30)31-33(22)20-9-11-21(12-10-20)39(36,37)32-26(35)14-6-18-5-13-23(34)24(15-18)38-2;;/h3-16H,1-2H3,(H2,32,34,35);;/q;2*+1/p-2

Standard InChI Key:  NMSJRWUGJMSTET-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

Properties

Molecular Weight: 557.55

Molecular Weight (Monoisotopic): 557.1232

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 110.52

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.39

CX Basic pKa:

CX LogP: 5.90

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -0.78

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