ID: ALA1289105

Max Phase: Preclinical

Molecular Formula: C15H11N3O5S

Molecular Weight: 345.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1

Standard InChI:  InChI=1S/C15H11N3O5S/c16-24(22,23)11-4-1-9(2-5-11)7-13-12-8-10(18(20)21)3-6-14(12)17-15(13)19/h1-8H,(H,17,19)(H2,16,22,23)/b13-7+

Standard InChI Key:  FNXWBQDDYCIBFS-NTUHNPAUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 345.34

Molecular Weight (Monoisotopic): 345.0419

AlogP: 1.73

#Rotatable Bonds: 3

Polar Surface Area: 132.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa:

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -1.25

References

1. Lai Y, Ma L, Huang W, Yu X, Zhang Y, Ji H, Tian J..  (2010)  Synthesis and biological evaluation of 3-[4-(amino/methylsulfonyl)phenyl]methylene-indolin-2-one derivatives as novel COX-1/2 and 5-LOX inhibitors.,  20  (24): [PMID:21055929] [10.1016/j.bmcl.2010.10.056]

Source

Source(1):

• Scientific Literature