(2S,4R)-1-((S)-2-(5-(4-(4-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino)pyrimidin-2-ylamino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)-5-oxopentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4758056

Chembl Id: CHEMBL4758056

PubChem CID: 141762836

Max Phase: Preclinical

Molecular Formula: C55H70ClN9O8S2

Molecular Weight: 1084.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1

Standard InChI:  InChI=1S/C55H70ClN9O8S2/c1-32(2)73-45-27-40(34(5)25-43(45)61-54-58-29-41(56)51(63-54)60-42-13-10-11-14-46(42)75(71,72)33(3)4)37-21-23-64(24-22-37)48(68)16-12-15-47(67)62-50(55(7,8)9)53(70)65-30-39(66)26-44(65)52(69)57-28-36-17-19-38(20-18-36)49-35(6)59-31-74-49/h10-11,13-14,17-20,25,27,29,31-33,37,39,44,50,66H,12,15-16,21-24,26,28,30H2,1-9H3,(H,57,69)(H,62,67)(H2,58,60,61,63)/t39-,44+,50-/m1/s1

Standard InChI Key:  DYEAAIMUSQBHPL-MLENZQCQSA-N

Alternative Forms

1. Parent:

   

   ALA4758056

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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: 1084.81

Molecular Weight (Monoisotopic): 1083.4477

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References

1. Yan G,Zhong X,Yue L,Pu C,Shan H,Lan S,Zhou M,Hou X,Yang J,Li R.  (2021)  Discovery of a PROTAC targeting ALK with in vivo activity.,  212  [PMID:33453602] [10.1016/j.ejmech.2020.113150]

2. Wang C, Zhang Y, Wang J, Xing D..  (2022)  VHL-based PROTACs as potential therapeutic agents: Recent progress and perspectives.,  227  [PMID:34656901] [10.1016/j.ejmech.2021.113906]

Source

Source(1):

• Scientific Literature