SID24830882

ID: ALA1391552

Chembl Id: CHEMBL1391552

Cas Number: 64015-99-2

PubChem CID: 2327942

Max Phase: Preclinical

Molecular Formula: C10H6N2OS2

Molecular Weight: 234.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2sn1-c1nccs1

Standard InChI:  InChI=1S/C10H6N2OS2/c13-9-7-3-1-2-4-8(7)15-12(9)10-11-5-6-14-10/h1-6H

Standard InChI Key:  VNXHYDLIKDKGJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1391552

   2-(1,3-Thiazol-2-yl)-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: 234.31

Molecular Weight (Monoisotopic): 233.9922

AlogP: 2.51

#Rotatable Bonds: 1

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Furdas SD, Hoffmann I, Robaa D, Herquel B, Malinka W, Swiatek P, Akhtar A, Sippl W, Jung M.  (2014)  Pyrido- and benzisothiazolones as inhibitors of histone acetyltransferases (HATs),  5  (12): [10.1039/C4MD00245H]

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

5. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit.  (2023)  ECBD screening data for assay EOS300108,  [10.6019/EOS300108]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data
• EU-OPENSCREEN dataset