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

ID: ALA459684

Chembl Id: CHEMBL459684

PubChem CID: 44561893

Max Phase: Preclinical

Molecular Formula: C12H10F2N2O3S

Molecular Weight: 300.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C(CCCC2)S(=O)(=O)N1c1ncc(F)cc1F

Standard InChI:  InChI=1S/C12H10F2N2O3S/c13-7-5-9(14)11(15-6-7)16-12(17)8-3-1-2-4-10(8)20(16,18)19/h5-6H,1-4H2

Standard InChI Key:  BBWLECUMIKQXRH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA459684

   2-(3,5-Difluoropyridin-2-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: 300.29

Molecular Weight (Monoisotopic): 300.0380

AlogP: 1.86

#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: 1.58

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.03

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