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(2S,4R)-1-((S)-19-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenyl)-2-(tert-butyl)-4,17-dioxo-7,10,13-trioxa-3,16-diazanonadecanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5218460

PubChem CID: 155410794

Max Phase: Preclinical

Molecular Formula: C61H73N11O8S

Molecular Weight: 1120.39

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C61H73N11O8S/c1-39-53(81-38-67-39)42-14-11-41(12-15-42)36-66-58(76)50-35-46(73)37-71(50)59(77)54(60(2,3)4)70-52(75)23-28-78-30-32-80-33-31-79-29-27-64-51(74)22-13-40-8-5-9-43(34-40)48-20-21-49-57(68-48)72(56(69-49)47-10-6-26-65-55(47)62)45-18-16-44(17-19-45)61(63)24-7-25-61/h5-6,8-12,14-21,26,34,38,46,50,54,73H,7,13,22-25,27-33,35-37,63H2,1-4H3,(H2,62,65)(H,64,74)(H,66,76)(H,70,75)/t46-,50+,54-/m1/s1

Standard InChI Key:  MSYKXYFMDZZCKT-XAJGXQBMSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5218460

    ---

Associated Targets(Human)

AKT1 Tchem VHL/AKT1 (26 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AKT1S1 Tchem Proline-rich AKT1 substrate 1 (25 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 1120.39Molecular Weight (Monoisotopic): 1119.5364AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

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