(2S,4R)-1-((S)-2-(2-(2-((3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenethyl)amino)-2-oxoethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5218886

Chembl Id: CHEMBL5218886

PubChem CID: 155410695

Max Phase: Preclinical

Molecular Formula: C55H61N11O6S

Molecular Weight: 1004.23

Names and Identifiers

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

Standard InChI:  InChI=1S/C55H61N11O6S/c1-33-47(73-32-61-33)36-13-11-35(12-14-36)28-60-52(70)44-27-40(67)29-65(44)53(71)48(54(2,3)4)64-46(69)31-72-30-45(68)58-25-21-34-8-5-9-37(26-34)42-19-20-43-51(62-42)66(50(63-43)41-10-6-24-59-49(41)56)39-17-15-38(16-18-39)55(57)22-7-23-55/h5-6,8-20,24,26,32,40,44,48,67H,7,21-23,25,27-31,57H2,1-4H3,(H2,56,59)(H,58,68)(H,60,70)(H,64,69)/t40-,44+,48-/m1/s1

Standard InChI Key:  ZYBUVYIYMISSMN-CCFFUHLCSA-N

Alternative Forms

1. Parent:

   

   ALA5218886

   ---

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: 1004.23

Molecular Weight (Monoisotopic): 1003.4527

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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