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

ID: ALA5220718

Chembl Id: CHEMBL5220718

PubChem CID: 155410678

Max Phase: Preclinical

Molecular Formula: C51H54N10O8

Molecular Weight: 935.05

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C51H54N10O8/c52-45-37(8-3-22-56-45)46-58-40-15-14-38(57-47(40)60(46)35-12-10-34(11-13-35)51(53)20-4-21-51)33-6-1-5-32(31-33)18-23-55-42(62)19-25-67-27-29-69-30-28-68-26-24-54-39-9-2-7-36-44(39)50(66)61(49(36)65)41-16-17-43(63)59-48(41)64/h1-3,5-15,22,31,41,54H,4,16-21,23-30,53H2,(H2,52,56)(H,55,62)(H,59,63,64)

Standard InChI Key:  FFDOFWPHJYXYNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220718

   ---

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: 935.05

Molecular Weight (Monoisotopic): 934.4126

AlogP: 4.68

#Rotatable Bonds: 21

Polar Surface Area: 248.01

Molecular Species: BASE

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.65

CX LogP: 3.91

CX LogD: 1.83

Aromatic Rings: 6

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: -0.76

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