SID57260394

ID: ALA1356238

Chembl Id: CHEMBL1356238

Max Phase: Preclinical

Molecular Formula: C5H5NOS

Molecular Weight: 127.17

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): Head & Shoulders Conditioner

Canonical SMILES:  [O-][n+]1ccccc1S

Standard InChI:  InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

Standard InChI Key:  FGVVTMRZYROCTH-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1356238

   PYRITHIONE ZINC

2. Parent:

   

   ALA1356238

   PYRITHIONE
3. 

   ALA1356238

   2-Mercaptopyridine N-oxide sodium salt
4. 

   ALA1356238

   ---

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: 127.17

Molecular Weight (Monoisotopic): 127.0092

AlogP: 0.61

#Rotatable Bonds: ┄

Polar Surface Area: 26.94

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.84

CX Basic pKa: 0.66

CX LogP: 0.20

CX LogD: -0.41

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.31

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

2. Jacobsen JA, Fullagar JL, Miller MT, Cohen SM..  (2011)  Identifying chelators for metalloprotein inhibitors using a fragment-based approach.,  54  (2): [PMID:21189019] [10.1021/jm101266s]

3. Martin DP, Blachly PG, McCammon JA, Cohen SM..  (2014)  Exploring the influence of the protein environment on metal-binding pharmacophores.,  57  (16): [PMID:25116076] [10.1021/jm500984b]

4. Hajdú I, Kardos J, Major B, Fabó G, Lőrincz Z, Cseh S, Dormán G..  (2018)  Inhibition of the LOX enzyme family members with old and new ligands. Selectivity analysis revisited.,  28  (18): [PMID:30098867] [10.1016/j.bmcl.2018.07.001]

5. Katie Heiser, Peter F. McLean, Chadwick T. Davis, Ben Fogelson, Hannah B. Gordon, Pamela Jacobson, Brett Hurst, Ben Miller, Ronald W. Alfa, Berton A. Earnshaw, Mason L. Victors, Yolanda T. Chong, Imran S. Haque, Adeline S. Low, Christopher C. Gibson.  (2020)  Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2,  [10.1101/2020.04.21.054387]

6. 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]

7. 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]

8. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

9. Arshad JZ, Hanif M..  (2022)  Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors.,  13  (10.0): [PMID:36325396] [10.1039/d2md00175f]

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

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

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

Source

Source(5):

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