(2S,4R)-1-((S)-2-(10-(((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)decanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4761094

Chembl Id: CHEMBL4761094

PubChem CID: 162659526

Max Phase: Preclinical

Molecular Formula: C77H99ClF3N9O9S4

Molecular Weight: 1515.41

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)CCCCCCCCCN(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/C77H99ClF3N9O9S4/c1-52(54-22-24-56(25-23-54)70-53(2)82-51-101-70)83-73(94)67-45-62(91)49-90(67)74(95)71(75(3,4)5)85-69(92)21-17-12-10-9-11-13-18-39-87(8)40-37-60(50-100-63-19-15-14-16-20-63)84-66-35-34-64(46-68(66)102(96,97)77(79,80)81)103(98,99)86-72(93)57-28-32-61(33-29-57)89-43-41-88(42-44-89)48-58-47-76(6,7)38-36-65(58)55-26-30-59(78)31-27-55/h14-16,19-20,22-35,46,51-52,60,62,67,71,84,91H,9-13,17-18,21,36-45,47-50H2,1-8H3,(H,83,94)(H,85,92)(H,86,93)/t52-,60+,62+,67-,71+/m0/s1

Standard InChI Key:  GUVWVFBOZDKGPN-MPSCXWESSA-N

Alternative Forms

1. Parent:

   

   ALA4761094

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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: 1515.41

Molecular Weight (Monoisotopic): 1513.6089

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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