4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-((R)-4-((7-(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)heptyl)(methyl)amino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonyl)benzamide

ID: ALA4758646

PubChem CID: 162658156

Max Phase: Preclinical

Molecular Formula: C73H89ClF3N11O12S3

Molecular Weight: 1501.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCCCCCCn1cc(COCCOCCOCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)nn1)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

Standard InChI:  InChI=1S/C73H89ClF3N11O12S3/c1-72(2)31-29-60(51-17-21-54(74)22-18-51)53(46-72)47-85-36-38-86(39-37-85)57-23-19-52(20-24-57)68(90)82-103(96,97)59-25-26-62(65(45-59)102(94,95)73(75,76)77)79-55(50-101-58-13-8-7-9-14-58)30-35-84(3)33-10-5-4-6-11-34-87-48-56(81-83-87)49-100-44-43-99-42-41-98-40-32-78-63-16-12-15-61-67(63)71(93)88(70(61)92)64-27-28-66(89)80-69(64)91/h7-9,12-26,45,48,55,64,78-79H,4-6,10-11,27-44,46-47,49-50H2,1-3H3,(H,82,90)(H,80,89,91)/t55-,64-/m1/s1

Standard InChI Key:  ZIADKWWMMNTWBR-OLGWTWRESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758646

   ---

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: 1501.23

Molecular Weight (Monoisotopic): 1499.5495

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