3-((3,5-Difluorophenyl)amino)benzo[d]isothiazole 1,1-dioxide

ID: ALA4870626

Chembl Id: CHEMBL4870626

PubChem CID: 164623863

Max Phase: Preclinical

Molecular Formula: C13H8F2N2O2S

Molecular Weight: 294.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S1(=O)N=C(Nc2cc(F)cc(F)c2)c2ccccc21

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

Standard InChI Key:  AANBEMADDCYBOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4870626

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: -1.97

References

1. Yu Y, Yu Q, Liu S, Wu C, Zhang X..  (2021)  Insight into the binding mode of HIF-2 agonists through molecular dynamic simulations and biological validation.,  211  [PMID:33189439] [10.1016/j.ejmech.2020.112999]

2. 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