3-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)-5-(trifluoromethyl)benzonitrile

ID: ALA5289433

Chembl Id: CHEMBL5289433

Max Phase: Preclinical

Molecular Formula: C15H8F3N3O2S

Molecular Weight: 351.31

Names and Identifiers

Canonical SMILES:  N#Cc1cc(NC2=NS(=O)(=O)c3ccccc32)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C15H8F3N3O2S/c16-15(17,18)10-5-9(8-19)6-11(7-10)20-14-12-3-1-2-4-13(12)24(22,23)21-14/h1-7H,(H,20,21)

Standard InChI Key:  QXVXAYULHCQWTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289433

   ---

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: 351.31

Molecular Weight (Monoisotopic): 351.0289

AlogP: 3.14

#Rotatable Bonds: 1

Polar Surface Area: 82.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -2.18

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