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

ID: ALA5286878

Chembl Id: CHEMBL5286878

Max Phase: Preclinical

Molecular Formula: C16H7F6N3O2S

Molecular Weight: 419.31

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2c(c1)C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=NS2(=O)=O

Standard InChI:  InChI=1S/C16H7F6N3O2S/c17-15(18,19)9-4-10(16(20,21)22)6-11(5-9)24-14-12-3-8(7-23)1-2-13(12)28(26,27)25-14/h1-6H,(H,24,25)

Standard InChI Key:  ZJFQOSMZTDCHRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286878

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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: 419.31

Molecular Weight (Monoisotopic): 419.0163

AlogP: 4.16

#Rotatable Bonds: 1

Polar Surface Area: 82.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.76

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