(2S,4R)-1-((3S,19R)-19-(4-(N-(4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzoyl)sulfamoyl)-2-(trifluoromethylsulfonyl)phenylamino)-2,2,16-trimethyl-5-oxo-20-(phenylthio)-7,10,13-trioxa-4,16-diazaicosanecarbonyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4789919

Chembl Id: CHEMBL4789919

PubChem CID: 162668808

Max Phase: Preclinical

Molecular Formula: C75H95ClF3N9O12S4

Molecular Weight: 1535.35

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)COCCOCCOCCN(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/C75H95ClF3N9O12S4/c1-50(52-14-16-54(17-15-52)68-51(2)80-49-102-68)81-71(92)65-42-60(89)46-88(65)72(93)69(73(3,4)5)83-67(90)47-100-41-40-99-39-38-98-37-36-85(8)31-29-58(48-101-61-12-10-9-11-13-61)82-64-27-26-62(43-66(64)103(94,95)75(77,78)79)104(96,97)84-70(91)55-20-24-59(25-21-55)87-34-32-86(33-35-87)45-56-44-74(6,7)30-28-63(56)53-18-22-57(76)23-19-53/h9-27,43,49-50,58,60,65,69,82,89H,28-42,44-48H2,1-8H3,(H,81,92)(H,83,90)(H,84,91)/t50-,58+,60+,65-,69+/m0/s1

Standard InChI Key:  ZAFNNYSTUOKHGV-CBUJMEDQSA-N

Alternative Forms

1. Parent:

   

   ALA4789919

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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: 1535.35

Molecular Weight (Monoisotopic): 1533.5624

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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