3-((3,5-bis(methylsulfonyl)phenyl)amino)benzo[d]isothiazole 1,1-dioxide

ID: ALA5267742

Chembl Id: CHEMBL5267742

Max Phase: Preclinical

Molecular Formula: C15H14N2O6S3

Molecular Weight: 414.49

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cc(NC2=NS(=O)(=O)c3ccccc32)cc(S(C)(=O)=O)c1

Standard InChI:  InChI=1S/C15H14N2O6S3/c1-24(18,19)11-7-10(8-12(9-11)25(2,20)21)16-15-13-5-3-4-6-14(13)26(22,23)17-15/h3-9H,1-2H3,(H,16,17)

Standard InChI Key:  JSMMIXPLLGJDQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267742

   ---

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: 414.49

Molecular Weight (Monoisotopic): 414.0014

AlogP: 1.05

#Rotatable Bonds: 3

Polar Surface Area: 126.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.07

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.70

References

1. Song W, Zhuang J, Zhang N, Ren X, Xu W, Guo M, Diao X, Liu C, Jin J, Wu D, Zhang Y..  (2023)  SAR study of 1,2-benzisothiazole dioxide compounds that agonize HIF-2 stabilization and EPO production.,  77  [PMID:36521398] [10.1016/j.bmc.2022.117041]

Source

Source(1):

• Scientific Literature