N-(4-((4-(4-(1-(2-(2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)-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: ALA4644914

PubChem CID: 156017680

Max Phase: Preclinical

Molecular Formula: C51H49F3N12O7

Molecular Weight: 999.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCCc4cn(CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12

Standard InChI:  InChI=1S/C51H49F3N12O7/c1-32-10-11-34(27-33(32)13-15-38-29-56-43-8-4-18-57-66(38)43)47(69)58-36-14-12-35(40(28-36)51(52,53)54)30-62-20-22-63(23-21-62)45(68)9-2-5-37-31-64(61-60-37)24-26-73-25-19-55-41-7-3-6-39-46(41)50(72)65(49(39)71)42-16-17-44(67)59-48(42)70/h3-4,6-8,10-12,14,18,27-29,31,42,55H,2,5,9,16-17,19-26,30H2,1H3,(H,58,69)(H,59,67,70)

Standard InChI Key:  VCIZNIVXZWDIOC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4644914

   ---

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: 999.02

Molecular Weight (Monoisotopic): 998.3799

AlogP: 4.50

#Rotatable Bonds: 16

Polar Surface Area: 218.36

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 5.77

CX LogP: 4.76

CX LogD: 4.75

Aromatic Rings: 6

Heavy Atoms: 73

QED Weighted: 0.07

Np Likeness Score: -1.56

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