N1-(3-(3-(4-(1-Aminocyclobutyl)phenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)phenethyl)-N9-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)nonanediamide

ID: ALA5218929

Chembl Id: CHEMBL5218929

PubChem CID: 155410853

Max Phase: Preclinical

Molecular Formula: C60H71N11O5S

Molecular Weight: 1058.37

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C60H71N11O5S/c1-38-52(77-37-66-38)41-20-18-40(19-21-41)35-65-57(75)49-34-45(72)36-70(49)58(76)53(59(2,3)4)69-51(74)17-9-7-5-6-8-16-50(73)63-32-28-39-13-10-14-42(33-39)47-26-27-48-56(67-47)71(55(68-48)46-15-11-31-64-54(46)61)44-24-22-43(23-25-44)60(62)29-12-30-60/h10-11,13-15,18-27,31,33,37,45,49,53,72H,5-9,12,16-17,28-30,32,34-36,62H2,1-4H3,(H2,61,64)(H,63,73)(H,65,75)(H,69,74)/t45-,49+,53-/m1/s1

Standard InChI Key:  BCVAAIKFNGEJSO-ILVTXYBSSA-N

Alternative Forms

1. Parent:

   

   ALA5218929

   ---

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: 1058.37

Molecular Weight (Monoisotopic): 1057.5360

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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