2-(2,3,5,6-Tetrafluoropyridin-4-yl)-4,5,6,7-tetrahydro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

ID: ALA461945

Chembl Id: CHEMBL461945

PubChem CID: 25141405

Max Phase: Preclinical

Molecular Formula: C12H8F4N2O3S

Molecular Weight: 336.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F

Standard InChI:  InChI=1S/C12H8F4N2O3S/c13-7-9(8(14)11(16)17-10(7)15)18-12(19)5-3-1-2-4-6(5)22(18,20)21/h1-4H2

Standard InChI Key:  RJLQCJGZDCLHKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA461945

   2-(2,3,5,6-Tetrafluoropyridin-4-yl)-4,5,6,7-tetrahydro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.27

Molecular Weight (Monoisotopic): 336.0192

AlogP: 2.14

#Rotatable Bonds: 1

Polar Surface Area: 67.34

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -0.60

References

1. Eilfeld A, González Tanarro CM, Frizler M, Sieler J, Schulze B, Gütschow M..  (2008)  Synthesis and elastase-inhibiting activity of 2-pyridinyl-isothiazol-3(2H)-one 1,1-dioxides.,  16  (17): [PMID:18701300] [10.1016/j.bmc.2008.07.049]

Source

Source(1):

• Scientific Literature