(2S,4R)-1-((S)-2-(2-(3-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenyl)propanamido)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5219740

Chembl Id: CHEMBL5219740

PubChem CID: 139483104

Max Phase: Preclinical

Molecular Formula: C54H59N11O5S

Molecular Weight: 974.20

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H59N11O5S/c1-32-46(71-31-60-32)35-14-11-34(12-15-35)28-59-51(69)43-27-39(66)30-64(43)52(70)47(53(2,3)4)63-45(68)29-58-44(67)22-13-33-8-5-9-36(26-33)41-20-21-42-50(61-41)65(49(62-42)40-10-6-25-57-48(40)55)38-18-16-37(17-19-38)54(56)23-7-24-54/h5-6,8-12,14-21,25-26,31,39,43,47,66H,7,13,22-24,27-30,56H2,1-4H3,(H2,55,57)(H,58,67)(H,59,69)(H,63,68)/t39-,43+,47-/m1/s1

Standard InChI Key:  RAVWDWAYGKOUFY-MPSDIPLZSA-N

Alternative Forms

1. Parent:

   

   ALA5219740

   ---

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: 974.20

Molecular Weight (Monoisotopic): 973.4421

AlogP: 6.36

#Rotatable Bonds: 15

Polar Surface Area: 236.37

Molecular Species: BASE

HBA: 13

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.31

CX Basic pKa: 9.65

CX LogP: 4.73

CX LogD: 2.53

Aromatic Rings: 7

Heavy Atoms: 71

QED Weighted: 0.07

Np Likeness Score: -0.66

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