SID56373874

ID: ALA1713178

Chembl Id: CHEMBL1713178

Cas Number: 565165-15-3

PubChem CID: 2381612

Max Phase: Preclinical

Molecular Formula: C17H18N2O3S2

Molecular Weight: 362.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1

Standard InChI:  InChI=1S/C17H18N2O3S2/c1-3-18(4-2)24(21,22)14-9-7-8-13(12-14)19-17(20)15-10-5-6-11-16(15)23-19/h5-12H,3-4H2,1-2H3

Standard InChI Key:  IWNUVVDFGSDHGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1713178

   N,N-diethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide

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: 362.48

Molecular Weight (Monoisotopic): 362.0759

AlogP: 3.08

#Rotatable Bonds: 5

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: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

2. 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]

3. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani.  (2020)  Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen,  [10.6019/CHEMBL4495564]

4. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen.  (2020)  Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort,  [10.6019/CHEMBL4495565]

5.  (2021)  Identification of compounds that inhibit stress granule formation and tau aggregation by targeting tia1, 

6. Fraunhofer Institute for Translational Medicine and Pharmacology - Discovery Research – ScreeningPort.  (2022)  ECBD screening data for assay EOS300041,  [10.6019/EOS300041]

7. Fraunhofer Institute for Translational Medicine and Pharmacology - Discovery Research – ScreeningPort.  (2022)  ECBD screening data for assay EOS300044,  [10.6019/EOS300044]

Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• EU-OPENSCREEN dataset