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

ID: ALA5273867

Chembl Id: CHEMBL5273867

Max Phase: Preclinical

Molecular Formula: C13H8F2N2O2S

Molecular Weight: 294.28

Names and Identifiers

Canonical SMILES:  O=S1(=O)N=C(Nc2ccc(F)c(F)c2)c2ccccc21

Standard InChI:  InChI=1S/C13H8F2N2O2S/c14-10-6-5-8(7-11(10)15)16-13-9-3-1-2-4-12(9)20(18,19)17-13/h1-7H,(H,16,17)

Standard InChI Key:  AJOFXGVJGSNSJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273867

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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: 294.28

Molecular Weight (Monoisotopic): 294.0275

AlogP: 2.53

#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: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -2.36

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