SID24840413

ID: ALA1423690

Chembl Id: CHEMBL1423690

Cas Number: 716376-21-5

PubChem CID: 2327953

Max Phase: Preclinical

Molecular Formula: C19H20N2O3S2

Molecular Weight: 388.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1

Standard InChI:  InChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3

Standard InChI Key:  NKPYARCADGOZKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1423690

   2-[4-Methyl-3-(1-piperidinylsulfonyl)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: 388.51

Molecular Weight (Monoisotopic): 388.0915

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 59.38

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. 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