4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-((R)-4-(4-(4-((2-(2-(2-(2-((R)-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)ethoxy)ethoxy)ethoxy)methyl)-1H-1,2,3-triazol-1-yl)-N-methylbutanamido)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonyl)benzamide

ID: ALA4757286

PubChem CID: 162656660

Max Phase: Preclinical

Molecular Formula: C70H81ClF3N11O13S3

Molecular Weight: 1473.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F)C(=O)CCCn1cc(COCCOCCOCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)nn1

Standard InChI:  InChI=1S/C70H81ClF3N11O13S3/c1-69(2)28-26-56(47-14-18-50(71)19-15-47)49(42-69)43-82-32-34-83(35-33-82)53-20-16-48(17-21-53)65(88)79-101(94,95)55-22-23-58(61(41-55)100(92,93)70(72,73)74)76-51(46-99-54-9-5-4-6-10-54)27-31-81(3)63(87)13-8-30-84-44-52(78-80-84)45-98-40-39-97-38-37-96-36-29-75-59-12-7-11-57-64(59)68(91)85(67(57)90)60-24-25-62(86)77-66(60)89/h4-7,9-12,14-23,41,44,51,60,75-76H,8,13,24-40,42-43,45-46H2,1-3H3,(H,79,88)(H,77,86,89)/t51-,60-/m1/s1

Standard InChI Key:  FBVCBNKKRKGJFG-XRPCKRCDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757286

   ---

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: 1473.13

Molecular Weight (Monoisotopic): 1471.4818

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