(2S,4S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-4-(4-((1-(4-((1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl)phenoxy)-3-methyl-4-oxo-6,9,12-trioxa-3-azatetradecan-14-yl)oxy)phenoxy)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

ID: ALA5276940

Chembl Id: CHEMBL5276940

Max Phase: Preclinical

Molecular Formula: C66H83N5O11

Molecular Weight: 1122.41

Representations

Canonical SMILES:  CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2ccc(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)cc2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C66H83N5O11/c1-5-57(47-15-8-6-9-16-47)62(49-23-27-52(72)28-24-49)50-25-29-53(30-26-50)80-36-35-70(4)61(73)45-79-40-39-77-37-38-78-41-42-81-54-31-33-55(34-32-54)82-56-43-60(65(75)68-59-22-14-20-48-17-12-13-21-58(48)59)71(44-56)66(76)63(51-18-10-7-11-19-51)69-64(74)46(2)67-3/h6,8-9,12-13,15-17,21,23-34,46,51,56,59-60,63,67,72H,5,7,10-11,14,18-20,22,35-45H2,1-4H3,(H,68,75)(H,69,74)/b62-57-/t46-,56-,59+,60-,63-/m0/s1

Standard InChI Key:  MVGYQGKJHVJHEF-UXACQRMVSA-N

Alternative Forms

1. Parent:

   

   ALA5276940

   ---

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: 1122.41

Molecular Weight (Monoisotopic): 1121.6089

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. 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