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

ID: ALA4877533

Chembl Id: CHEMBL4877533

PubChem CID: 164628923

Max Phase: Preclinical

Molecular Formula: C15H14N2O4S

Molecular Weight: 318.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC2=NS(=O)(=O)c3ccccc32)cc(OC)c1

Standard InChI:  InChI=1S/C15H14N2O4S/c1-20-11-7-10(8-12(9-11)21-2)16-15-13-5-3-4-6-14(13)22(18,19)17-15/h3-9H,1-2H3,(H,16,17)

Standard InChI Key:  FDUBYIQRQKHJCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4877533

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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: 318.35

Molecular Weight (Monoisotopic): 318.0674

AlogP: 2.26

#Rotatable Bonds: 3

Polar Surface Area: 76.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: -1.47

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. Yu Y, Yang F, Yu Q, Liu S, Wu C, Su K, Yang L, Bao X, Li Z, Li X, Zhang X..  (2021)  Discovery of a Potent and Orally Bioavailable Hypoxia-Inducible Factor 2α (HIF-2α) Agonist and Its Synergistic Therapy with Prolyl Hydroxylase Inhibitors for the Treatment of Renal Anemia.,  64  (23.0): [PMID:34709043] [10.1021/acs.jmedchem.1c01479]

3. 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