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

ID: ALA5219844

Chembl Id: CHEMBL5219844

PubChem CID: 139483107

Max Phase: Preclinical

Molecular Formula: C48H48N10O5

Molecular Weight: 844.98

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C48H48N10O5/c49-42-34(11-6-26-53-42)43-55-37-19-18-35(54-44(37)57(43)32-16-14-31(15-17-32)48(50)23-7-24-48)30-9-4-8-29(28-30)22-27-52-39(59)13-2-1-3-25-51-36-12-5-10-33-41(36)47(63)58(46(33)62)38-20-21-40(60)56-45(38)61/h4-6,8-12,14-19,26,28,38,51H,1-3,7,13,20-25,27,50H2,(H2,49,53)(H,52,59)(H,56,60,61)

Standard InChI Key:  QVGVWSUCDVKEJL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219844

   ---

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: 844.98

Molecular Weight (Monoisotopic): 844.3809

AlogP: 5.80

#Rotatable Bonds: 15

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: 5.23

CX LogD: 3.14

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.06

Np Likeness Score: -0.64

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