(2R,3R,4S)-1-((16S)-1-((6S,Z)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-17,17-dimethyl-2,14-dioxo-6,9,12-trioxa-3,15-diazaoctadecanecarbonyl)-3-fluoro-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4443814

Chembl Id: CHEMBL4443814

PubChem CID: 134350002

Max Phase: Preclinical

Molecular Formula: C49H59ClFN9O8S2

Molecular Weight: 1020.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C49H59ClFN9O8S2/c1-27-29(3)70-48-39(27)41(32-12-14-34(50)15-13-32)55-35(45-58-57-30(4)60(45)48)22-37(62)52-16-17-66-18-19-67-20-21-68-25-38(63)56-44(49(5,6)7)47(65)59-24-36(61)40(51)42(59)46(64)53-23-31-8-10-33(11-9-31)43-28(2)54-26-69-43/h8-15,26,35-36,40,42,44,61H,16-25H2,1-7H3,(H,52,62)(H,53,64)(H,56,63)/t35-,36-,40-,42-,44+/m0/s1

Standard InChI Key:  MYXWOZYARUULQX-LWKHJFSZSA-N

Alternative Forms

1. Parent:

   

   ALA4443814

   ---

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: 1020.65

Molecular Weight (Monoisotopic): 1019.3601

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References

1. Xi M, Chen Y, Yang H, Xu H, Du K, Wu C, Xu Y, Deng L, Luo X, Yu L, Wu Y, Gao X, Cai T, Chen B, Shen R, Sun H..  (2019)  Small molecule PROTACs in targeted therapy: An emerging strategy to induce protein degradation.,  174  [PMID:31035238] [10.1016/j.ejmech.2019.04.036]

2. Zhou XL, Zhao F, Xu YT, Guan YY, Yu T, Zhang YZ, Duan YC, Zhao Y..  (2022)  A comprehensive review of BET-targeting PROTACs for cancer therapy.,  73  [PMID:36202064] [10.1016/j.bmc.2022.117033]

Source

Source(1):

• Scientific Literature