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

ID: ALA5220298

Chembl Id: CHEMBL5220298

PubChem CID: 139483007

Max Phase: Preclinical

Molecular Formula: C44H40N10O5

Molecular Weight: 788.87

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C44H40N10O5/c45-38-30(8-3-21-48-38)39-51-33-15-14-31(50-40(33)53(39)28-12-10-27(11-13-28)44(46)19-4-20-44)26-6-1-5-25(23-26)18-22-47-36(56)24-49-32-9-2-7-29-37(32)43(59)54(42(29)58)34-16-17-35(55)52-41(34)57/h1-3,5-15,21,23,34,49H,4,16-20,22,24,46H2,(H2,45,48)(H,47,56)(H,52,55,57)

Standard InChI Key:  AAEQMRGNIHSULB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220298

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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: 788.87

Molecular Weight (Monoisotopic): 788.3183

AlogP: 4.24

#Rotatable Bonds: 11

Polar Surface Area: 220.32

Molecular Species: BASE

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 9.65

CX LogP: 3.81

CX LogD: 1.73

Aromatic Rings: 6

Heavy Atoms: 59

QED Weighted: 0.12

Np Likeness Score: -0.79

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