SID85752848

ID: ALA1703200

Chembl Id: CHEMBL1703200

PubChem CID: 1510378

Max Phase: Preclinical

Molecular Formula: C13H8FNOS

Molecular Weight: 245.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(F)cc2sn1-c1ccccc1

Standard InChI:  InChI=1S/C13H8FNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H

Standard InChI Key:  DSSXORGEYXPNQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1703200

   6-Fluoro-2-phenyl-1,2-benzothiazol-3-one

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: 245.28

Molecular Weight (Monoisotopic): 245.0311

AlogP: 3.19

#Rotatable Bonds: 1

Polar Surface Area: 22.00

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. 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

Source(2):

• Scientific Literature
• PubChem BioAssays