3-(3-(3-(4-(1-aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenyl)-N-(6-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)hexyl)propanamide

ID: ALA5220519

Chembl Id: CHEMBL5220519

PubChem CID: 139483077

Max Phase: Preclinical

Molecular Formula: C49H50N10O5

Molecular Weight: 859.00

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C49H50N10O5/c50-43-35(12-7-28-54-43)44-56-38-20-19-36(55-45(38)58(44)33-17-15-32(16-18-33)49(51)24-8-25-49)31-10-5-9-30(29-31)14-22-40(60)53-27-4-2-1-3-26-52-37-13-6-11-34-42(37)48(64)59(47(34)63)39-21-23-41(61)57-46(39)62/h5-7,9-13,15-20,28-29,39,52H,1-4,8,14,21-27,51H2,(H2,50,54)(H,53,60)(H,57,61,62)

Standard InChI Key:  WJRLZXKJLIGRRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220519

   ---

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: 859.00

Molecular Weight (Monoisotopic): 858.3966

AlogP: 6.19

#Rotatable Bonds: 16

Polar Surface Area: 220.32

Molecular Species: BASE

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.59

CX Basic pKa: 9.65

CX LogP: 5.67

CX LogD: 3.59

Aromatic Rings: 6

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.64

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