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

ID: ALA5218571

Chembl Id: CHEMBL5218571

PubChem CID: 155410784

Max Phase: Preclinical

Molecular Formula: C46H44N10O5

Molecular Weight: 816.92

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C46H44N10O5/c47-40-32(9-3-24-51-40)41-53-35-17-16-33(52-42(35)55(41)30-14-12-29(13-15-30)46(48)21-5-22-46)28-7-1-6-27(26-28)20-25-50-37(57)11-4-23-49-34-10-2-8-31-39(34)45(61)56(44(31)60)36-18-19-38(58)54-43(36)59/h1-3,6-10,12-17,24,26,36,49H,4-5,11,18-23,25,48H2,(H2,47,51)(H,50,57)(H,54,58,59)

Standard InChI Key:  FADVCFGPOAJZKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218571

   ---

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: 816.92

Molecular Weight (Monoisotopic): 816.3496

AlogP: 5.02

#Rotatable Bonds: 13

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: 4.34

CX LogD: 2.26

Aromatic Rings: 6

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: -0.70

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