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

ID: ALA4225691

Chembl Id: CHEMBL4225691

PubChem CID: 145968308

Max Phase: Preclinical

Molecular Formula: C52H72BrN9O9S

Molecular Weight: 1079.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)C)cc1

Standard InChI:  InChI=1S/C52H72BrN9O9S/c1-35(2)46(51(67)62-32-41(63)29-44(62)49(65)55-30-37-13-15-38(16-14-37)47-36(3)57-34-72-47)59-45(64)33-70-27-9-25-68-23-5-6-24-69-26-10-28-71-42-19-17-40(18-20-42)58-52-56-31-43(53)48(60-52)54-21-8-22-61(4)50(66)39-11-7-12-39/h13-20,31,34-35,39,41,44,46,63H,5-12,21-30,32-33H2,1-4H3,(H,55,65)(H,59,64)(H2,54,56,58,60)/t41-,44+,46+/m1/s1

Standard InChI Key:  BVZVRIHXPPJLEK-RPBINQBJSA-N

Alternative Forms

1. Parent:

   

   ALA4225691

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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: 1079.17

Molecular Weight (Monoisotopic): 1077.4357

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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