N1-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenethyl)-N11-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)undecanediamide

ID: ALA5219438

Chembl Id: CHEMBL5219438

PubChem CID: 155432235

Max Phase: Preclinical

Molecular Formula: C62H75N11O5S

Molecular Weight: 1086.42

Names and Identifiers

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

Standard InChI:  InChI=1S/C62H75N11O5S/c1-40-54(79-39-68-40)43-22-20-42(21-23-43)37-67-59(77)51-36-47(74)38-72(51)60(78)55(61(2,3)4)71-53(76)19-11-9-7-5-6-8-10-18-52(75)65-34-30-41-15-12-16-44(35-41)49-28-29-50-58(69-49)73(57(70-50)48-17-13-33-66-56(48)63)46-26-24-45(25-27-46)62(64)31-14-32-62/h12-13,15-17,20-29,33,35,39,47,51,55,74H,5-11,14,18-19,30-32,34,36-38,64H2,1-4H3,(H2,63,66)(H,65,75)(H,67,77)(H,71,76)/t47-,51+,55-/m1/s1

Standard InChI Key:  OYUDKPBHEZLTKD-IGYHCSNNSA-N

Alternative Forms

1. Parent:

   

   ALA5219438

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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: 1086.42

Molecular Weight (Monoisotopic): 1085.5673

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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