5-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)isophthalic acid

ID: ALA5277854

Chembl Id: CHEMBL5277854

Max Phase: Preclinical

Molecular Formula: C15H10N2O6S

Molecular Weight: 346.32

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H10N2O6S/c18-14(19)8-5-9(15(20)21)7-10(6-8)16-13-11-3-1-2-4-12(11)24(22,23)17-13/h1-7H,(H,16,17)(H,18,19)(H,20,21)

Standard InChI Key:  VOHITRVTFYHYBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277854

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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: 346.32

Molecular Weight (Monoisotopic): 346.0260

AlogP: 1.64

#Rotatable Bonds: 3

Polar Surface Area: 133.13

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.22

CX Basic pKa: ┄

CX LogP: 1.57

CX LogD: -3.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.27

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