(S)-N-((S)-1-cyclohexyl-2-((S)-2-(4-(3-(1-(4-((Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl)phenoxy)-3-methyl-4-oxo-6,9,12-trioxa-3-azatetradecan-14-yloxy)benzoyl)thiazol-2-yl)pyrrolidin-1-yl)-2-oxoethyl)-2-(methylamino)propanamide

ID: ALA4573422

Chembl Id: CHEMBL4573422

PubChem CID: 155563319

Max Phase: Preclinical

Molecular Formula: C59H73N5O10S

Molecular Weight: 1044.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2cccc(C(=O)c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)n3)c2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C59H73N5O10S/c1-5-50(42-14-8-6-9-15-42)54(43-21-25-47(65)26-22-43)44-23-27-48(28-24-44)73-31-30-63(4)53(66)39-72-35-34-70-32-33-71-36-37-74-49-19-12-18-46(38-49)56(67)51-40-75-58(61-51)52-20-13-29-64(52)59(69)55(45-16-10-7-11-17-45)62-57(68)41(2)60-3/h6,8-9,12,14-15,18-19,21-28,38,40-41,45,52,55,60,65H,5,7,10-11,13,16-17,20,29-37,39H2,1-4H3,(H,62,68)/b54-50-/t41-,52-,55-/m0/s1

Standard InChI Key:  ILLYWIKUEZHTSD-RJFLEHBVSA-N

Alternative Forms

1. Parent:

   

   ALA4573422

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1044.32

Molecular Weight (Monoisotopic): 1043.5078

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References

1. Xi M, Chen Y, Yang H, Xu H, Du K, Wu C, Xu Y, Deng L, Luo X, Yu L, Wu Y, Gao X, Cai T, Chen B, Shen R, Sun H..  (2019)  Small molecule PROTACs in targeted therapy: An emerging strategy to induce protein degradation.,  174  [PMID:31035238] [10.1016/j.ejmech.2019.04.036]

2. Hu B, Zhou Y, Sun D, Yang Y, Liu Y, Li X, Li H, Chen L..  (2020)  PROTACs: New method to degrade transcription regulating proteins.,  207  [PMID:32858471] [10.1016/j.ejmech.2020.112698]

Source

Source(1):

• Scientific Literature