3-((3,5-Bis(trifluoromethyl)phenyl)amino)benzo[d]isothiazole 1-Oxide

ID: ALA4855014

Chembl Id: CHEMBL4855014

PubChem CID: 156781461

Max Phase: Preclinical

Molecular Formula: C15H8F6N2OS

Molecular Weight: 378.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [O-][s+]1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21

Standard InChI:  InChI=1S/C15H8F6N2OS/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13-11-3-1-2-4-12(11)25(24)23-13/h1-7H,(H,22,23)

Standard InChI Key:  OSJHOGFQKRIZRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4855014

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 378.30

Molecular Weight (Monoisotopic): 378.0262

AlogP: 5.74

#Rotatable Bonds: 2

Polar Surface Area: 47.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -0.87

References

1. Yu Y, Yang F, Yu Q, Liu S, Wu C, Su K, Yang L, Bao X, Li Z, Li X, Zhang X..  (2021)  Discovery of a Potent and Orally Bioavailable Hypoxia-Inducible Factor 2α (HIF-2α) Agonist and Its Synergistic Therapy with Prolyl Hydroxylase Inhibitors for the Treatment of Renal Anemia.,  64  (23.0): [PMID:34709043] [10.1021/acs.jmedchem.1c01479]

2. 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