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

ID: ALA5269030

Chembl Id: CHEMBL5269030

Max Phase: Preclinical

Molecular Formula: C13H7BrF2N2O2S

Molecular Weight: 373.18

Names and Identifiers

Canonical SMILES:  O=S1(=O)N=C(Nc2cc(F)cc(F)c2)c2cc(Br)ccc21

Standard InChI:  InChI=1S/C13H7BrF2N2O2S/c14-7-1-2-12-11(3-7)13(18-21(12,19)20)17-10-5-8(15)4-9(16)6-10/h1-6H,(H,17,18)

Standard InChI Key:  BZMPOIAHBQKZQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269030

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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: 373.18

Molecular Weight (Monoisotopic): 371.9380

AlogP: 3.29

#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: 3.30

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.90

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