3-(4-(4-(4-(1-(4-((5-chloro-4-((2-(dimethylphosphoryl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperidin-4-yl)piperazin-1-yl)but-1-yn-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

ID: ALA5284115

Max Phase: Preclinical

Molecular Formula: C45H51ClN9O5P

Molecular Weight: 864.39

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCC(N3CCN(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1

Standard InChI:  InChI=1S/C45H51ClN9O5P/c1-60-39-27-32(14-15-36(39)49-45-47-28-35(46)42(51-45)48-37-12-4-5-13-40(37)61(2,3)59)53-21-18-31(19-22-53)54-25-23-52(24-26-54)20-7-6-9-30-10-8-11-33-34(30)29-55(44(33)58)38-16-17-41(56)50-43(38)57/h4-5,8,10-15,27-28,31,38H,7,16-26,29H2,1-3H3,(H,50,56,57)(H2,47,48,49,51)

Standard InChI Key:  WTUTUUAYVNLJQA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284115

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 864.39

Molecular Weight (Monoisotopic): 863.3439

AlogP: 5.66

#Rotatable Bonds: 11

Polar Surface Area: 152.34

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 8.34

CX LogP: 3.88

CX LogD: 2.86

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: -0.89

References

1. Li D, Yu D, Li Y, Yang R..  (2022)  A bibliometric analysis of PROTAC from 2001 to 2021.,  244  [PMID:36274273] [10.1016/j.ejmech.2022.114838]

Source

Source(1):

• Scientific Literature