(S)-(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl 3-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidine-1-carbonyl)-2,2-dimethyl-5,18-dioxo-7,10,13,16,22,25,28,31,34,37,40,43-dodecaoxa-4,19-diazahexatetracontan-46-oate

ID: ALA5220713

Chembl Id: CHEMBL5220713

PubChem CID: 168298884

Max Phase: Preclinical

Molecular Formula: C69H105N5O20S

Molecular Weight: 1356.68

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C69H105N5O20S/c1-49-64(95-48-72-49)51-8-6-50(7-9-51)44-71-66(80)59-43-54(76)45-74(59)67(81)65(68(2,3)4)73-62(78)47-93-41-39-91-37-36-90-38-40-92-46-61(77)70-19-21-83-23-25-85-27-29-87-31-33-89-35-34-88-32-30-86-28-26-84-24-22-82-20-17-63(79)94-60-15-14-58-57-12-10-52-42-53(75)11-13-55(52)56(57)16-18-69(58,60)5/h6-9,11,13,42,48,54,56-60,65,75-76H,10,12,14-41,43-47H2,1-5H3,(H,70,77)(H,71,80)(H,73,78)/t54-,56-,57-,58+,59+,60+,65-,69+/m1/s1

Standard InChI Key:  JFNSPELNYQFTQG-VMRJVFIQSA-N

Alternative Forms

1. Parent:

   

   ALA5220713

   ---

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: 1356.68

Molecular Weight (Monoisotopic): 1355.7074

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. Li J, Cai Z, Li XW, Zhuang C..  (2022)  Natural Product-Inspired Targeted Protein Degraders: Advances and Perspectives.,  65  (20.0): [PMID:36205223] [10.1021/acs.jmedchem.2c01223]

Source

Source(1):

• Scientific Literature