(S)-N-((S)-1-cyclohexyl-2-((S)-2-(4-(3-(4-(2-((2-(4-((1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)(methyl)amino)-2-oxoethoxy)butoxy)benzoyl)thiazol-2-yl)pyrrolidin-1-yl)-2-oxoethyl)-2-(methylamino)propanamide

ID: ALA5284874

Chembl Id: CHEMBL5284874

Max Phase: Preclinical

Molecular Formula: C57H69N5O8S

Molecular Weight: 984.27

Representations

Canonical SMILES:  CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCCCOc2cccc(C(=O)c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)n3)c2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C57H69N5O8S/c1-5-48(40-16-8-6-9-17-40)52(41-23-27-45(63)28-24-41)42-25-29-46(30-26-42)70-35-32-61(4)51(64)37-68-33-12-13-34-69-47-21-14-20-44(36-47)54(65)49-38-71-56(59-49)50-22-15-31-62(50)57(67)53(43-18-10-7-11-19-43)60-55(66)39(2)58-3/h6,8-9,14,16-17,20-21,23-30,36,38-39,43,50,53,58,63H,5,7,10-13,15,18-19,22,31-35,37H2,1-4H3,(H,60,66)/b52-48-/t39-,50-,53-/m0/s1

Standard InChI Key:  ZDTFXYIEOYJQLN-LOWBJHFMSA-N

Alternative Forms

1. Parent:

   

   ALA5284874

   ---

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: 984.27

Molecular Weight (Monoisotopic): 983.4867

AlogP: 9.50

#Rotatable Bonds: 24

Polar Surface Area: 159.63

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.35

CX Basic pKa: 8.53

CX LogP: 8.68

CX LogD: 7.76

Aromatic Rings: 5

Heavy Atoms: 71

QED Weighted: 0.03

Np Likeness Score: -0.49

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