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

ID: ALA5218679

Chembl Id: CHEMBL5218679

PubChem CID: 155410610

Max Phase: Preclinical

Molecular Formula: C55H61N11O5S

Molecular Weight: 988.23

Names and Identifiers

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

Standard InChI:  InChI=1S/C55H61N11O5S/c1-33-47(72-32-61-33)36-14-11-35(12-15-36)30-60-52(70)44-29-40(67)31-65(44)53(71)48(54(2,3)4)64-46(69)23-27-58-45(68)22-13-34-8-5-9-37(28-34)42-20-21-43-51(62-42)66(50(63-43)41-10-6-26-59-49(41)56)39-18-16-38(17-19-39)55(57)24-7-25-55/h5-6,8-12,14-21,26,28,32,40,44,48,67H,7,13,22-25,27,29-31,57H2,1-4H3,(H2,56,59)(H,58,68)(H,60,70)(H,64,69)/t40-,44+,48-/m1/s1

Standard InChI Key:  PGASKEUGDXOVTN-CCFFUHLCSA-N

Alternative Forms

1. Parent:

   

   ALA5218679

   ---

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: 988.23

Molecular Weight (Monoisotopic): 987.4578

AlogP: 6.75

#Rotatable Bonds: 16

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: 12.55

CX Basic pKa: 9.65

CX LogP: 4.96

CX LogD: 2.76

Aromatic Rings: 7

Heavy Atoms: 72

QED Weighted: 0.06

Np Likeness Score: -0.67

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