(2S,4S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-4-(3-(13-(4-((1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl)phenoxy)-11-methyl-10-oxo-2,5,8-trioxa-11-azatridecyl)phenoxy)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

ID: ALA5279587

Chembl Id: CHEMBL5279587

Max Phase: Preclinical

Molecular Formula: C65H81N5O10

Molecular Weight: 1092.39

Representations

Canonical SMILES:  CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCc2cccc(O[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)c2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C65H81N5O10/c1-5-56(47-17-8-6-9-18-47)61(49-26-30-52(71)31-27-49)50-28-32-53(33-29-50)79-35-34-69(4)60(72)44-78-39-37-76-36-38-77-43-46-16-14-23-54(40-46)80-55-41-59(64(74)67-58-25-15-22-48-19-12-13-24-57(48)58)70(42-55)65(75)62(51-20-10-7-11-21-51)68-63(73)45(2)66-3/h6,8-9,12-14,16-19,23-24,26-33,40,45,51,55,58-59,62,66,71H,5,7,10-11,15,20-22,25,34-39,41-44H2,1-4H3,(H,67,74)(H,68,73)/b61-56-/t45-,55-,58+,59-,62-/m0/s1

Standard InChI Key:  MSIQDTHQBPUMFI-JAUWCUNESA-N

Alternative Forms

1. Parent:

   

   ALA5279587

   ---

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

Properties

Molecular Weight: 1092.39

Molecular Weight (Monoisotopic): 1091.5983

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. Ma Z, Ji Y, Yu Y, Liang D..  (2021)  Specific non-genetic IAP-based protein erasers (SNIPERs) as a potential therapeutic strategy.,  216  [PMID:33652355] [10.1016/j.ejmech.2021.113247]

Source

Source(1):

• Scientific Literature