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

ID: ALA5218694

Chembl Id: CHEMBL5218694

PubChem CID: 139483391

Max Phase: Preclinical

Molecular Formula: C47H46N10O6

Molecular Weight: 846.95

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C47H46N10O6/c48-41-33(8-3-22-52-41)42-54-36-16-15-34(53-43(36)56(42)31-13-11-30(12-14-31)47(49)20-4-21-47)29-6-1-5-28(27-29)10-18-38(58)51-24-26-63-25-23-50-35-9-2-7-32-40(35)46(62)57(45(32)61)37-17-19-39(59)55-44(37)60/h1-3,5-9,11-16,22,27,37,50H,4,10,17-21,23-26,49H2,(H2,48,52)(H,51,58)(H,55,59,60)

Standard InChI Key:  RSAGTXJWRPFERB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218694

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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: 846.95

Molecular Weight (Monoisotopic): 846.3602

AlogP: 4.65

#Rotatable Bonds: 15

Polar Surface Area: 229.55

Molecular Species: BASE

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.65

CX LogP: 4.16

CX LogD: 2.08

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.07

Np Likeness Score: -0.78

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