(2S,4R)-1-((S)-2-(7-(((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)heptanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4779330

Chembl Id: CHEMBL4779330

PubChem CID: 139331483

Max Phase: Preclinical

Molecular Formula: C74H93ClF3N9O9S4

Molecular Weight: 1473.33

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)CCCCCCN(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/C74H93ClF3N9O9S4/c1-49(51-19-21-53(22-20-51)67-50(2)79-48-98-67)80-70(91)64-42-59(88)46-87(64)71(92)68(72(3,4)5)82-66(89)18-14-9-10-15-36-84(8)37-34-57(47-97-60-16-12-11-13-17-60)81-63-32-31-61(43-65(63)99(93,94)74(76,77)78)100(95,96)83-69(90)54-25-29-58(30-26-54)86-40-38-85(39-41-86)45-55-44-73(6,7)35-33-62(55)52-23-27-56(75)28-24-52/h11-13,16-17,19-32,43,48-49,57,59,64,68,81,88H,9-10,14-15,18,33-42,44-47H2,1-8H3,(H,80,91)(H,82,89)(H,83,90)/t49-,57+,59+,64-,68+/m0/s1

Standard InChI Key:  CZOKQVGGYUWHCE-OIWNBYFASA-N

Alternative Forms

1. Parent:

   

   ALA4779330

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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: 1473.33

Molecular Weight (Monoisotopic): 1471.5620

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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