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

ID: ALA5219589

Chembl Id: CHEMBL5219589

PubChem CID: 139483395

Max Phase: Preclinical

Molecular Formula: C45H42N10O5

Molecular Weight: 802.90

Names and Identifiers

Canonical SMILES:  Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1

Standard InChI:  InChI=1S/C45H42N10O5/c46-39-31(8-3-22-50-39)40-52-34-15-14-32(51-41(34)54(40)29-12-10-28(11-13-29)45(47)20-4-21-45)27-6-1-5-26(25-27)18-23-49-36(56)19-24-48-33-9-2-7-30-38(33)44(60)55(43(30)59)35-16-17-37(57)53-42(35)58/h1-3,5-15,22,25,35,48H,4,16-21,23-24,47H2,(H2,46,50)(H,49,56)(H,53,57,58)

Standard InChI Key:  BCCSQIVGAGENEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219589

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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: 802.90

Molecular Weight (Monoisotopic): 802.3340

AlogP: 4.63

#Rotatable Bonds: 12

Polar Surface Area: 220.32

Molecular Species: BASE

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.65

CX LogP: 4.05

CX LogD: 1.97

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.11

Np Likeness Score: -0.75

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