N1-((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)-N7-((S)-1-((2S,4R)-4-hydroxy-2-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)-N1-methylheptanediamide

ID: ALA4760824

PubChem CID: 139342244

Max Phase: Preclinical

Molecular Formula: C74H91ClF3N9O10S4

Molecular Weight: 1487.31

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)CCCCCC(=O)N(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/C74H91ClF3N9O10S4/c1-48(50-19-21-52(22-20-50)67-49(2)79-47-99-67)80-70(92)63-41-58(88)45-87(63)71(93)68(72(3,4)5)82-65(89)17-13-10-14-18-66(90)84(8)36-34-56(46-98-59-15-11-9-12-16-59)81-62-32-31-60(42-64(62)100(94,95)74(76,77)78)101(96,97)83-69(91)53-25-29-57(30-26-53)86-39-37-85(38-40-86)44-54-43-73(6,7)35-33-61(54)51-23-27-55(75)28-24-51/h9,11-12,15-16,19-32,42,47-48,56,58,63,68,81,88H,10,13-14,17-18,33-41,43-46H2,1-8H3,(H,80,92)(H,82,89)(H,83,91)/t48-,56+,58+,63-,68+/m0/s1

Standard InChI Key:  KYTMKSFBNSZWNK-NMKDNUEVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4760824

   ---

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: 1487.31

Molecular Weight (Monoisotopic): 1485.5412

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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