(Z)-5-(4-methoxy-3-((trimethylsilyl)ethynyl)benzylidene)-2-thioxothiazolidin-4-one

ID: ALA4288096

Chembl Id: CHEMBL4288096

PubChem CID: 72700319

Max Phase: Preclinical

Molecular Formula: C16H17NO2S2Si

Molecular Weight: 347.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)C

Standard InChI:  InChI=1S/C16H17NO2S2Si/c1-19-13-6-5-11(9-12(13)7-8-22(2,3)4)10-14-15(18)17-16(20)21-14/h5-6,9-10H,1-4H3,(H,17,18,20)/b14-10-

Standard InChI Key:  JHFDWHHUUUMRLK-UVTDQMKNSA-N

Alternative Forms

1. Parent:

   

   ALA4288096

   Findy

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: 347.54

Molecular Weight (Monoisotopic): 347.0470

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Jarhad DB, Mashelkar KK, Kim HR, Noh M, Jeong LS..  (2018)  Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 1A (DYRK1A) Inhibitors as Potential Therapeutics.,  61  (22): [PMID:29985601] [10.1021/acs.jmedchem.8b00185]

2. Cornella-Taracido I, Garcia-Echeverria C..  (2020)  Monovalent protein-degraders - Insights and future perspectives.,  30  (12): [PMID:32331933] [10.1016/j.bmcl.2020.127202]

3. Miyazaki Y, Kikuchi M, Umezawa K, Descamps A, Nakamura D, Furuie G, Sumida T, Saito K, Kimura N, Niwa T, Sumida Y, Umehara T, Hosoya T, Kii I..  (2022)  Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A.,  227  [PMID:34742017] [10.1016/j.ejmech.2021.113948]

4. Lindberg MF, Deau E, Arfwedson J, George N, George P, Alfonso P, Corrionero A, Meijer L..  (2023)  Comparative Efficacy and Selectivity of Pharmacological Inhibitors of DYRK and CLK Protein Kinases.,  66  (6): [PMID:36876904] [10.1021/acs.jmedchem.2c02068]

5. Pathak A, Rohilla A, Gupta T, Akhtar MJ, Haider MR, Sharma K, Haider K, Yar MS..  (2018)  DYRK1A kinase inhibition with emphasis on neurodegeneration: A comprehensive evolution story-cum-perspective.,  158  [PMID:30243157] [10.1016/j.ejmech.2018.08.093]

Source

Source(1):

• Scientific Literature