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

ID: ALA4472894

Chembl Id: CHEMBL4472894

PubChem CID: 138454776

Max Phase: Preclinical

Molecular Formula: C66H83N5O11

Molecular Weight: 1122.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2cccc(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/C66H83N5O11/c1-5-57(47-16-8-6-9-17-47)62(49-26-30-52(72)31-27-49)50-28-32-53(33-29-50)80-35-34-70(4)61(73)45-79-39-38-77-36-37-78-40-41-81-54-22-15-23-55(42-54)82-56-43-60(65(75)68-59-25-14-21-48-18-12-13-24-58(48)59)71(44-56)66(76)63(51-19-10-7-11-20-51)69-64(74)46(2)67-3/h6,8-9,12-13,15-18,22-24,26-33,42,46,51,56,59-60,63,67,72H,5,7,10-11,14,19-21,25,34-41,43-45H2,1-4H3,(H,68,75)(H,69,74)/b62-57-/t46-,56-,59+,60-,63-/m0/s1

Standard InChI Key:  DXLPZZKVYXMXOP-UXACQRMVSA-N

Alternative Forms

1. Parent:

   

   ALA4472894

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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

Calculated Properties

Molecular Weight: 1122.41

Molecular Weight (Monoisotopic): 1121.6089

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References

1. Edmondson SD, Yang B, Fallan C..  (2019)  Proteolysis targeting chimeras (PROTACs) in 'beyond rule-of-five' chemical space: Recent progress and future challenges.,  29  (13): [PMID:31047748] [10.1016/j.bmcl.2019.04.030]

Source

Source(1):

• Scientific Literature