(2S,4R)-1-((3S,16R)-16-(4-(N-(4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzoyl)sulfamoyl)-2-(trifluoromethylsulfonyl)phenylamino)-2,2,13-trimethyl-5-oxo-17-(phenylthio)-7,10-dioxa-4,13-diazaheptadecanecarbonyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4799567

Chembl Id: CHEMBL4799567

PubChem CID: 162677163

Max Phase: Preclinical

Molecular Formula: C73H91ClF3N9O11S4

Molecular Weight: 1491.30

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)COCCOCCN(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/C73H91ClF3N9O11S4/c1-48(50-14-16-52(17-15-50)66-49(2)78-47-99-66)79-69(90)63-40-58(87)44-86(63)70(91)67(71(3,4)5)81-65(88)45-97-39-38-96-37-36-83(8)31-29-56(46-98-59-12-10-9-11-13-59)80-62-27-26-60(41-64(62)100(92,93)73(75,76)77)101(94,95)82-68(89)53-20-24-57(25-21-53)85-34-32-84(33-35-85)43-54-42-72(6,7)30-28-61(54)51-18-22-55(74)23-19-51/h9-27,41,47-48,56,58,63,67,80,87H,28-40,42-46H2,1-8H3,(H,79,90)(H,81,88)(H,82,89)/t48-,56+,58+,63-,67+/m0/s1

Standard InChI Key:  YZKSVTCTERXXBV-RTWFSMGLSA-N

Alternative Forms

1. Parent:

   

   ALA4799567

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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: 1491.30

Molecular Weight (Monoisotopic): 1489.5362

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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