3-((3,5-bis(trifluoromethyl)phenyl)amino)benzo[b]thiophene 1,1-dioxide

ID: ALA5281915

Chembl Id: CHEMBL5281915

Max Phase: Preclinical

Molecular Formula: C16H9F6NO2S

Molecular Weight: 393.31

Names and Identifiers

Canonical SMILES:  O=S1(=O)C=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21

Standard InChI:  InChI=1S/C16H9F6NO2S/c17-15(18,19)9-5-10(16(20,21)22)7-11(6-9)23-13-8-26(24,25)14-4-2-1-3-12(13)14/h1-8,23H

Standard InChI Key:  PYKYSWNLMNSXRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281915

   ---

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: 393.31

Molecular Weight (Monoisotopic): 393.0258

AlogP: 4.92

#Rotatable Bonds: 2

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.35

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.94

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