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

ID: ALA459683

Chembl Id: CHEMBL459683

PubChem CID: 44561892

Max Phase: Preclinical

Molecular Formula: C12H11BrN2O3S

Molecular Weight: 343.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Br)n1

Standard InChI:  InChI=1S/C12H11BrN2O3S/c13-10-6-3-7-11(14-10)15-12(16)8-4-1-2-5-9(8)19(15,17)18/h3,6-7H,1-2,4-5H2

Standard InChI Key:  KLGZHRRNEWCZOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA459683

   2-(6-Bromopyridin-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: 343.20

Molecular Weight (Monoisotopic): 341.9674

AlogP: 2.35

#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: 2.27

CX LogD: 2.27

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -0.98

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