6-fluoro-2-(4-fluorophenyl)benzo[d]isothiazol-3(2H)-one

ID: ALA3322971

Chembl Id: CHEMBL3322971

PubChem CID: 118710439

Max Phase: Preclinical

Molecular Formula: C13H7F2NOS

Molecular Weight: 263.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(F)cc2sn1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C13H7F2NOS/c14-8-1-4-10(5-2-8)16-13(17)11-6-3-9(15)7-12(11)18-16/h1-7H

Standard InChI Key:  XGDSSFHFTNABSE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3322971

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Associated Targets(Human)

PHOSPHO1 Tchem Phosphoethanolamine/phosphocholine phosphatase (97 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PMM2 Tchem Phosphomannomutase 2 (229 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 263.27Molecular Weight (Monoisotopic): 263.0216AlogP: 3.33#Rotatable Bonds: 1
Polar Surface Area: 22.00Molecular Species: HBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.52CX LogD: 3.52
Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.66Np Likeness Score: -1.36

References

1. Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, Millán JL, Cosford ND..  (2014)  Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1.,  24  (17): [PMID:25124115] [10.1016/j.bmcl.2014.07.013]

Source