N-((2R,6S,18S,33aS)-6-(tert-butyl)-2-hydroxy-28-(4-methylthiazol-5-yl)-5,8,33-trioxo-2,3,6,7,8,9,11,12,14,15,18,19,21,22,24,25,31,32,33,33a-icosahydro-1H,5H,17H-benzo[r]pyrrolo[1,2-m][1,4,7,20,23,26]hexaoxa[10,13,16]triazacyclononacosin-18-yl)-2-((R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide

ID: ALA5283149

Chembl Id: CHEMBL5283149

Max Phase: Preclinical

Molecular Formula: C54H68ClN9O11S2

Molecular Weight: 1118.78

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc2c(c1)OCCOCCOC[C@@H](NC(=O)C[C@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)COCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC2

Standard InChI:  InChI=1S/C54H68ClN9O11S2/c1-31-33(3)77-53-46(31)47(35-10-12-38(55)13-11-35)59-41(50-62-61-34(4)64(50)53)24-44(66)58-39-27-72-17-14-70-16-19-74-29-45(67)60-49(54(5,6)7)52(69)63-26-40(65)23-42(63)51(68)56-25-37-9-8-36(48-32(2)57-30-76-48)22-43(37)75-21-20-71-15-18-73-28-39/h8-13,22,30,39-42,49,65H,14-21,23-29H2,1-7H3,(H,56,68)(H,58,66)(H,60,67)/t39-,40+,41+,42-,49+/m0/s1

Standard InChI Key:  GMEHQGWGMMKWAX-NGMXXZSUSA-N

Alternative Forms

1. Parent:

   

   ALA5283149

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1118.78

Molecular Weight (Monoisotopic): 1117.4168

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References

1. 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