N-(4-((4-(4-(1-(14-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-3,6,9,12-tetraoxatetradecyl)-1H-1,2,3-triazol-4-yl)butanoyl)piperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

ID: ALA4644970

PubChem CID: 156018491

Max Phase: Preclinical

Molecular Formula: C57H61F3N12O10

Molecular Weight: 1131.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCCc4cn(CCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12

Standard InChI:  InChI=1S/C57H61F3N12O10/c1-38-10-11-40(33-39(38)13-15-44-35-62-49-8-4-18-63-72(44)49)53(75)64-42-14-12-41(46(34-42)57(58,59)60)36-68-20-22-69(23-21-68)51(74)9-2-5-43-37-70(67-66-43)24-26-80-28-30-82-32-31-81-29-27-79-25-19-61-47-7-3-6-45-52(47)56(78)71(55(45)77)48-16-17-50(73)65-54(48)76/h3-4,6-8,10-12,14,18,33-35,37,48,61H,2,5,9,16-17,19-32,36H2,1H3,(H,64,75)(H,65,73,76)

Standard InChI Key:  OCHJOGLRDDWDLC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4644970

   ---

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: 1131.18

Molecular Weight (Monoisotopic): 1130.4586

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. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y..  (2020)  Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects.,  63  (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967]

Source

Source(1):

• Scientific Literature