3-(3-(3-(4-(1-aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenyl)-N-(8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)octyl)propanamide

ID: ALA5220902

Chembl Id: CHEMBL5220902

PubChem CID: 155410595

Max Phase: Preclinical

Molecular Formula: C51H54N10O5

Molecular Weight: 887.06

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C51H54N10O5/c52-45-37(14-9-30-56-45)46-58-40-22-21-38(57-47(40)60(46)35-19-17-34(18-20-35)51(53)26-10-27-51)33-12-7-11-32(31-33)16-24-42(62)55-29-6-4-2-1-3-5-28-54-39-15-8-13-36-44(39)50(66)61(49(36)65)41-23-25-43(63)59-48(41)64/h7-9,11-15,17-22,30-31,41,54H,1-6,10,16,23-29,53H2,(H2,52,56)(H,55,62)(H,59,63,64)

Standard InChI Key:  IIUNRDYBXVYJMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220902

   ---

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: 887.06

Molecular Weight (Monoisotopic): 886.4279

AlogP: 6.97

#Rotatable Bonds: 18

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: 6.56

CX LogD: 4.48

Aromatic Rings: 6

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: -0.62

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