ID: ALA4573422

Max Phase: Preclinical

Molecular Formula: C59H73N5O10S

Molecular Weight: 1044.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2cccc(C(=O)c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)n3)c2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C59H73N5O10S/c1-5-50(42-14-8-6-9-15-42)54(43-21-25-47(65)26-22-43)44-23-27-48(28-24-44)73-31-30-63(4)53(66)39-72-35-34-70-32-33-71-36-37-74-49-19-12-18-46(38-49)56(67)51-40-75-58(61-51)52-20-13-29-64(52)59(69)55(45-16-10-7-11-17-45)62-57(68)41(2)60-3/h6,8-9,12,14-15,18-19,21-28,38,40-41,45,52,55,60,65H,5,7,10-11,13,16-17,20,29-37,39H2,1-4H3,(H,62,68)/b54-50-/t41-,52-,55-/m0/s1

Standard InChI Key:  ILLYWIKUEZHTSD-RJFLEHBVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1044.32

Molecular Weight (Monoisotopic): 1043.5078

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. Xi M, Chen Y, Yang H, Xu H, Du K, Wu C, Xu Y, Deng L, Luo X, Yu L, Wu Y, Gao X, Cai T, Chen B, Shen R, Sun H..  (2019)  Small molecule PROTACs in targeted therapy: An emerging strategy to induce protein degradation.,  174  [PMID:31035238] [10.1016/j.ejmech.2019.04.036]

2. Hu B, Zhou Y, Sun D, Yang Y, Liu Y, Li X, Li H, Chen L..  (2020)  PROTACs: New method to degrade transcription regulating proteins.,  207  [PMID:32858471] [10.1016/j.ejmech.2020.112698]

Source

Source(1):

• Scientific Literature