(2S,4R)-1-((S)-2-(8-(((R)-3-(4-(N-(4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzoyl)sulfamoyl)-2-(trifluoromethylsulfonyl)phenylamino)-4-(phenylthio)butyl)(methyl)amino)octanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4795815

Chembl Id: CHEMBL4795815

PubChem CID: 162672430

Max Phase: Preclinical

Molecular Formula: C75H95ClF3N9O9S4

Molecular Weight: 1487.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCN(C)CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C75H95ClF3N9O9S4/c1-50(52-20-22-54(23-21-52)68-51(2)80-49-99-68)81-71(92)65-43-60(89)47-88(65)72(93)69(73(3,4)5)83-67(90)19-15-10-9-11-16-37-85(8)38-35-58(48-98-61-17-13-12-14-18-61)82-64-33-32-62(44-66(64)100(94,95)75(77,78)79)101(96,97)84-70(91)55-26-30-59(31-27-55)87-41-39-86(40-42-87)46-56-45-74(6,7)36-34-63(56)53-24-28-57(76)29-25-53/h12-14,17-18,20-33,44,49-50,58,60,65,69,82,89H,9-11,15-16,19,34-43,45-48H2,1-8H3,(H,81,92)(H,83,90)(H,84,91)/t50-,58+,60+,65-,69+/m0/s1

Standard InChI Key:  COTDHKITQDEMPJ-CBUJMEDQSA-N

Alternative Forms

1. Parent:

   

   ALA4795815

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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: 1487.35

Molecular Weight (Monoisotopic): 1485.5776

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References

1. Zhang X,Thummuri D,Liu X,Hu W,Zhang P,Khan S,Yuan Y,Zhou D,Zheng G.  (2020)  Discovery of PROTAC BCL-X degraders as potent anticancer agents with low on-target platelet toxicity.,  192  [PMID:32145645] [10.1016/j.ejmech.2020.112186]

Source

Source(1):

• Scientific Literature