(2S,4R)-1-((S)-15-butyl-1-(3-(N-(1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)sulfamoyl)phenyl)-1,13-dioxo-5,8,11-trioxa-2,14-diazahexadecan-16-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5279856

Chembl Id: CHEMBL5279856

Max Phase: Preclinical

Molecular Formula: C55H68N8O13S2

Molecular Weight: 1113.33

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)COCCOCCOCCNC(=O)c1cccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCC)c2)n(C)c(=O)n3C)c1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1

Standard InChI:  InChI=1S/C55H68N8O13S2/c1-6-8-15-44(54(68)63-33-40(64)28-48(63)53(67)57-32-37-16-18-38(19-17-37)51-36(3)58-35-77-51)59-50(65)34-74-26-25-73-24-23-72-22-20-56-52(66)39-11-9-14-43(27-39)78(70,71)60-45-30-46-47(62(5)55(69)61(46)4)31-49(45)76-42-13-10-12-41(29-42)75-21-7-2/h9-14,16-19,27,29-31,35,40,44,48,60,64H,6-8,15,20-26,28,32-34H2,1-5H3,(H,56,66)(H,57,67)(H,59,65)/t40-,44+,48+/m1/s1

Standard InChI Key:  ZYTFCCDWUNJTEM-WCBAHRLQSA-N

Alternative Forms

1. Parent:

   

   ALA5279856

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1113.33

Molecular Weight (Monoisotopic): 1112.4347

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References

1. 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