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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)propanamide

ID: ALA5218583

Chembl Id: CHEMBL5218583

PubChem CID: 155431993

Max Phase: Preclinical

Molecular Formula: C49H50N10O7

Molecular Weight: 891.00

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C49H50N10O7/c50-43-35(8-3-22-54-43)44-56-38-15-14-36(55-45(38)58(44)33-12-10-32(11-13-33)49(51)20-4-21-49)31-6-1-5-30(29-31)18-23-53-40(60)19-25-65-27-28-66-26-24-52-37-9-2-7-34-42(37)48(64)59(47(34)63)39-16-17-41(61)57-46(39)62/h1-3,5-15,22,29,39,52H,4,16-21,23-28,51H2,(H2,50,54)(H,53,60)(H,57,61,62)

Standard InChI Key:  JEFNRMCTEKPMPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218583

   ---

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: 891.00

Molecular Weight (Monoisotopic): 890.3864

AlogP: 4.66

#Rotatable Bonds: 18

Polar Surface Area: 238.78

Molecular Species: BASE

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.65

CX LogP: 3.96

CX LogD: 1.87

Aromatic Rings: 6

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: -0.79

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