SID26756448

ID: ALA1708115

Chembl Id: CHEMBL1708115

Cas Number: 716372-87-1

PubChem CID: 2325813

Max Phase: Preclinical

Molecular Formula: C17H15ClN2O4S2

Molecular Weight: 410.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2sn1-c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1

Standard InChI:  InChI=1S/C17H15ClN2O4S2/c18-14-6-5-12(20-17(21)13-3-1-2-4-15(13)25-20)11-16(14)26(22,23)19-7-9-24-10-8-19/h1-6,11H,7-10H2

Standard InChI Key:  NSCWBNLUISHXOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1708115

   2-(4-Chloro-3-morpholin-4-ylsulfonylphenyl)-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: 410.90

Molecular Weight (Monoisotopic): 410.0162

AlogP: 2.73

#Rotatable Bonds: 3

Polar Surface Area: 68.61

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -2.02

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]

4.  (2021)  Identification of compounds that inhibit stress granule formation and tau aggregation by targeting tia1, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data