Methyl 3-cyano-5-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)benzoate

ID: ALA5266182

Chembl Id: CHEMBL5266182

Max Phase: Preclinical

Molecular Formula: C16H11N3O4S

Molecular Weight: 341.35

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(C#N)cc(NC2=NS(=O)(=O)c3ccccc32)c1

Standard InChI:  InChI=1S/C16H11N3O4S/c1-23-16(20)11-6-10(9-17)7-12(8-11)18-15-13-4-2-3-5-14(13)24(21,22)19-15/h2-8H,1H3,(H,18,19)

Standard InChI Key:  ZKNODSLYWSGQLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266182

   ---

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: 341.35

Molecular Weight (Monoisotopic): 341.0470

AlogP: 1.91

#Rotatable Bonds: 2

Polar Surface Area: 108.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.93

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