SID49724792

ID: ALA1333250

Chembl Id: CHEMBL1333250

Cas Number: 521318-69-4

PubChem CID: 4089709

Product Number: W417610

Max Phase: Preclinical

Molecular Formula: C20H14N2O5S2

Molecular Weight: 426.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1

Standard InChI:  InChI=1S/C20H14N2O5S2/c23-19-16-9-2-4-11-18(16)28-22(19)13-6-5-7-14(12-13)29(26,27)21-17-10-3-1-8-15(17)20(24)25/h1-12,21H,(H,24,25)

Standard InChI Key:  FEVKOYDOEFRIDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1333250

   2-[[3-(3-Oxo-1,2-benzothiazol-2-yl)phenyl]sulfonylamino]benzoic acid

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: 426.48

Molecular Weight (Monoisotopic): 426.0344

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 105.47

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.03

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 0.14

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.49

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]

5.  (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