(2S,4R)-1-((3S,22R)-22-(4-(N-(4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzoyl)sulfamoyl)-2-(trifluoromethylsulfonyl)phenylamino)-2,2,19-trimethyl-5-oxo-23-(phenylthio)-7,10,13,16-tetraoxa-4,19-diazatricosanecarbonyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4743764

Chembl Id: CHEMBL4743764

PubChem CID: 162646968

Max Phase: Preclinical

Molecular Formula: C77H99ClF3N9O13S4

Molecular Weight: 1579.40

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)COCCOCCOCCOCCN(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/C77H99ClF3N9O13S4/c1-52(54-14-16-56(17-15-54)70-53(2)82-51-105-70)83-73(94)67-44-62(91)48-90(67)74(95)71(75(3,4)5)85-69(92)49-103-43-42-102-41-40-101-39-38-100-37-36-87(8)31-29-60(50-104-63-12-10-9-11-13-63)84-66-27-26-64(45-68(66)106(96,97)77(79,80)81)107(98,99)86-72(93)57-20-24-61(25-21-57)89-34-32-88(33-35-89)47-58-46-76(6,7)30-28-65(58)55-18-22-59(78)23-19-55/h9-27,45,51-52,60,62,67,71,84,91H,28-44,46-50H2,1-8H3,(H,83,94)(H,85,92)(H,86,93)/t52-,60+,62+,67-,71+/m0/s1

Standard InChI Key:  UWBJXTYZYNIZJH-MPSCXWESSA-N

Alternative Forms

1. Parent:

   

   ALA4743764

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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: 1579.40

Molecular Weight (Monoisotopic): 1577.5886

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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