3-((3,5-bis(trifluoromethyl)phenyl)amino)-5-bromobenzo[d]isothiazole 1,1-dioxide

ID: ALA5289360

Chembl Id: CHEMBL5289360

Max Phase: Preclinical

Molecular Formula: C15H7BrF6N2O2S

Molecular Weight: 473.19

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H7BrF6N2O2S/c16-9-1-2-12-11(6-9)13(24-27(12,25)26)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,24)

Standard InChI Key:  VHZYMMXDQRWJTG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289360

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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: 473.19

Molecular Weight (Monoisotopic): 471.9316

AlogP: 5.05

#Rotatable Bonds: 1

Polar Surface Area: 58.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.55

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