(2S,4R)-1-[2-[[7-[4-[(2S)-2-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanyl-butyl]piperazin-1-yl]-7-oxo-heptanoyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

ID: ALA5186923

Chembl Id: CHEMBL5186923

PubChem CID: 168283894

Max Phase: Preclinical

Molecular Formula: C76H94ClF3N10O10S4

Molecular Weight: 1528.36

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCC(=O)N2CCN(C[C@H](CCSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C76H94ClF3N10O10S4/c1-51-69(102-50-82-51)54-19-17-52(18-20-54)46-81-72(95)65-43-60(91)49-90(65)73(96)70(74(2,3)4)84-67(92)15-11-8-12-16-68(93)89-40-36-87(37-41-89)48-58(32-42-101-61-13-9-7-10-14-61)83-64-30-29-62(44-66(64)103(97,98)76(78,79)80)104(99,100)85-71(94)55-23-27-59(28-24-55)88-38-34-86(35-39-88)47-56-45-75(5,6)33-31-63(56)53-21-25-57(77)26-22-53/h7,9-10,13-14,17-30,44,50,58,60,65,70,83,91H,8,11-12,15-16,31-43,45-49H2,1-6H3,(H,81,95)(H,84,92)(H,85,94)/t58-,60+,65-,70?/m0/s1

Standard InChI Key:  XLERRINNYPOIQK-DMHRHFPFSA-N

Alternative Forms

1. Parent:

   

   ALA5186923

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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: 1528.36

Molecular Weight (Monoisotopic): 1526.5678

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References

1. Gopalsamy A..  (2022)  Selectivity through Targeted Protein Degradation (TPD).,  65  (12.0): [PMID:35658428] [10.1021/acs.jmedchem.2c00397]

Source

Source(1):

• Scientific Literature