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

ID: ALA5219312

Chembl Id: CHEMBL5219312

PubChem CID: 139483108

Max Phase: Preclinical

Molecular Formula: C50H52N10O5

Molecular Weight: 873.03

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C50H52N10O5/c51-44-36(13-8-28-55-44)45-57-39-21-20-37(56-46(39)59(45)34-18-16-33(17-19-34)50(52)25-9-26-50)32-11-6-10-31(30-32)24-29-54-41(61)15-4-2-1-3-5-27-53-38-14-7-12-35-43(38)49(65)60(48(35)64)40-22-23-42(62)58-47(40)63/h6-8,10-14,16-21,28,30,40,53H,1-5,9,15,22-27,29,52H2,(H2,51,55)(H,54,61)(H,58,62,63)

Standard InChI Key:  MRPLIOLJDRSKLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219312

   ---

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: 873.03

Molecular Weight (Monoisotopic): 872.4122

AlogP: 6.58

#Rotatable Bonds: 17

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: 6.12

CX LogD: 4.03

Aromatic Rings: 6

Heavy Atoms: 65

QED Weighted: 0.05

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