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

ID: ALA5218521

Chembl Id: CHEMBL5218521

PubChem CID: 155410726

Max Phase: Preclinical

Molecular Formula: C47H46N10O5

Molecular Weight: 830.95

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C47H46N10O5/c48-41-33(10-5-26-52-41)42-54-36-18-17-34(53-43(36)56(42)31-15-13-30(14-16-31)47(49)22-6-23-47)29-8-3-7-28(27-29)12-20-38(58)51-25-2-1-24-50-35-11-4-9-32-40(35)46(62)57(45(32)61)37-19-21-39(59)55-44(37)60/h3-5,7-11,13-18,26-27,37,50H,1-2,6,12,19-25,49H2,(H2,48,52)(H,51,58)(H,55,59,60)

Standard InChI Key:  WYVGVTVWQDAIKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218521

   ---

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: 830.95

Molecular Weight (Monoisotopic): 830.3653

AlogP: 5.41

#Rotatable Bonds: 14

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: 4.78

CX LogD: 2.70

Aromatic Rings: 6

Heavy Atoms: 62

QED Weighted: 0.07

Np Likeness Score: -0.68

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