N1-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenethyl)-N10-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)decanediamide

ID: ALA5218781

Chembl Id: CHEMBL5218781

PubChem CID: 155410852

Max Phase: Preclinical

Molecular Formula: C61H73N11O5S

Molecular Weight: 1072.39

Names and Identifiers

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

Standard InChI:  InChI=1S/C61H73N11O5S/c1-39-53(78-38-67-39)42-21-19-41(20-22-42)36-66-58(76)50-35-46(73)37-71(50)59(77)54(60(2,3)4)70-52(75)18-10-8-6-5-7-9-17-51(74)64-33-29-40-14-11-15-43(34-40)48-27-28-49-57(68-48)72(56(69-49)47-16-12-32-65-55(47)62)45-25-23-44(24-26-45)61(63)30-13-31-61/h11-12,14-16,19-28,32,34,38,46,50,54,73H,5-10,13,17-18,29-31,33,35-37,63H2,1-4H3,(H2,62,65)(H,64,74)(H,66,76)(H,70,75)/t46-,50+,54-/m1/s1

Standard InChI Key:  INEZWLHPPXKSRU-XAJGXQBMSA-N

Alternative Forms

1. Parent:

   

   ALA5218781

   ---

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: 1072.39

Molecular Weight (Monoisotopic): 1071.5517

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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