N-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenethyl)-1-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-3,6,9,12-tetraoxapentadecan-15-amide

ID: ALA5220162

Chembl Id: CHEMBL5220162

PubChem CID: 139483041

Max Phase: Preclinical

Molecular Formula: C53H58N10O9

Molecular Weight: 979.11

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C53H58N10O9/c54-47-39(8-3-22-58-47)48-60-42-15-14-40(59-49(42)62(48)37-12-10-36(11-13-37)53(55)20-4-21-53)35-6-1-5-34(33-35)18-23-57-44(64)19-25-69-27-29-71-31-32-72-30-28-70-26-24-56-41-9-2-7-38-46(41)52(68)63(51(38)67)43-16-17-45(65)61-50(43)66/h1-3,5-15,22,33,43,56H,4,16-21,23-32,55H2,(H2,54,58)(H,57,64)(H,61,65,66)

Standard InChI Key:  NKDSSNPBDZZURJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220162

   ---

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: 979.11

Molecular Weight (Monoisotopic): 978.4388

AlogP: 4.70

#Rotatable Bonds: 24

Polar Surface Area: 257.24

Molecular Species: BASE

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.65

CX LogP: 3.86

CX LogD: 1.78

Aromatic Rings: 6

Heavy Atoms: 72

QED Weighted: 0.04

Np Likeness Score: -0.73

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