N1-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenethyl)-N16-((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-tetraoxahexadecanediamide

ID: ALA5220286

Chembl Id: CHEMBL5220286

PubChem CID: 155432332

Max Phase: Preclinical

Molecular Formula: C63H77N11O9S

Molecular Weight: 1164.44

Names and Identifiers

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

Standard InChI:  InChI=1S/C63H77N11O9S/c1-41-55(84-40-69-41)44-13-11-43(12-14-44)38-68-60(78)52-37-48(75)39-73(52)61(79)56(62(2,3)4)72-54(77)23-29-81-31-33-83-35-34-82-32-30-80-28-22-53(76)66-27-21-42-8-5-9-45(36-42)50-19-20-51-59(70-50)74(58(71-51)49-10-6-26-67-57(49)64)47-17-15-46(16-18-47)63(65)24-7-25-63/h5-6,8-20,26,36,40,48,52,56,75H,7,21-25,27-35,37-39,65H2,1-4H3,(H2,64,67)(H,66,76)(H,68,78)(H,72,77)/t48-,52+,56-/m1/s1

Standard InChI Key:  UOQRTNSWTMIROG-LGIYVLGQSA-N

Alternative Forms

1. Parent:

   

   ALA5220286

   ---

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: 1164.44

Molecular Weight (Monoisotopic): 1163.5626

AlogP: ┄

#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

Source(1):

• Scientific Literature