3-((4-(trifluoromethyl)phenyl)amino)benzo[d]isothiazole 1,1-dioxide

ID: ALA5291456

Chembl Id: CHEMBL5291456

Max Phase: Preclinical

Molecular Formula: C14H9F3N2O2S

Molecular Weight: 326.30

Names and Identifiers

Canonical SMILES:  O=S1(=O)N=C(Nc2ccc(C(F)(F)F)cc2)c2ccccc21

Standard InChI:  InChI=1S/C14H9F3N2O2S/c15-14(16,17)9-5-7-10(8-6-9)18-13-11-3-1-2-4-12(11)22(20,21)19-13/h1-8H,(H,18,19)

Standard InChI Key:  CIBWIBBDORKJPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291456

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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: 326.30

Molecular Weight (Monoisotopic): 326.0337

AlogP: 3.27

#Rotatable Bonds: 1

Polar Surface Area: 58.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.87

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