N1-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenethyl)-N19-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)-4,7,10,13,16-pentaoxanonadecanediamide

ID: ALA5219413

Chembl Id: CHEMBL5219413

PubChem CID: 155432333

Max Phase: Preclinical

Molecular Formula: C65H81N11O10S

Molecular Weight: 1208.50

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C65H81N11O10S/c1-43-57(87-42-71-43)46-13-11-45(12-14-46)40-70-62(80)54-39-50(77)41-75(54)63(81)58(64(2,3)4)74-56(79)23-29-83-31-33-85-35-37-86-36-34-84-32-30-82-28-22-55(78)68-27-21-44-8-5-9-47(38-44)52-19-20-53-61(72-52)76(60(73-53)51-10-6-26-69-59(51)66)49-17-15-48(16-18-49)65(67)24-7-25-65/h5-6,8-20,26,38,42,50,54,58,77H,7,21-25,27-37,39-41,67H2,1-4H3,(H2,66,69)(H,68,78)(H,70,80)(H,74,79)/t50-,54+,58-/m1/s1

Standard InChI Key:  FXUWCGLCRJQNSI-AQJSAKJNSA-N

Alternative Forms

1. Parent:

   

   ALA5219413

   ---

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: 1208.50

Molecular Weight (Monoisotopic): 1207.5889

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References

1. Yu X, Xu J, Cahuzac KM, Xie L, Shen Y, Chen X, Liu J, Parsons RE, Jin J..  (2022)  Novel Allosteric Inhibitor-Derived AKT Proteolysis Targeting Chimeras (PROTACs) Enable Potent and Selective AKT Degradation in KRAS/BRAF Mutant Cells.,  65  (20.0): [PMID:36197750] [10.1021/acs.jmedchem.2c01454]

Source

Source(1):

• Scientific Literature