(2S,4R)-1-[(2S)-2-(1-{4-[(4-{[3-(1-Cyclobutyl-N-methylformamido)propyl]amino}-5-ethenylpyrimidin-2-yl)amino]-phenyl}-1,5,10,14-tetraoxahexadecan-16-amido)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-pyrrolidine-2-carboxamide

ID: ALA4227097

Chembl Id: CHEMBL4227097

PubChem CID: 145967898

Max Phase: Preclinical

Molecular Formula: C55H77N9O9S

Molecular Weight: 1040.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=Cc1cnc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)nc1NCCCN(C)C(=O)C1CCC1

Standard InChI:  InChI=1S/C55H77N9O9S/c1-7-40-34-58-54(62-50(40)56-24-11-25-63(6)52(68)42-14-10-15-42)60-43-20-22-45(23-21-43)73-31-13-29-71-27-9-8-26-70-28-12-30-72-36-47(66)61-49(55(3,4)5)53(69)64-35-44(65)32-46(64)51(67)57-33-39-16-18-41(19-17-39)48-38(2)59-37-74-48/h7,16-23,34,37,42,44,46,49,65H,1,8-15,24-33,35-36H2,2-6H3,(H,57,67)(H,61,66)(H2,56,58,60,62)/t44-,46+,49-/m1/s1

Standard InChI Key:  ZZXFSWBJZNXJED-CRHSMECVSA-N

Alternative Forms

1. Parent:

   

   ALA4227097

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1040.34

Molecular Weight (Monoisotopic): 1039.5565

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References

1. Crew AP, Raina K, Dong H, Qian Y, Wang J, Vigil D, Serebrenik YV, Hamman BD, Morgan A, Ferraro C, Siu K, Neklesa TK, Winkler JD, Coleman KG, Crews CM..  (2018)  Identification and Characterization of Von Hippel-Lindau-Recruiting Proteolysis Targeting Chimeras (PROTACs) of TANK-Binding Kinase 1.,  61  (2): [PMID:28692295] [10.1021/acs.jmedchem.7b00635]

Source

Source(1):

• Scientific Literature