N-(2-aminophenyl)-4-(((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)oxy)methyl)benzamide

ID: ALA5282062

Max Phase: Preclinical

Molecular Formula: C27H24N4O5

Molecular Weight: 484.51

Names and Identifiers

Canonical SMILES:  Nc1ccccc1NC(=O)c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C27H24N4O5/c28-20-5-1-2-6-21(20)29-25(33)17-10-8-16(9-11-17)15-36-23-7-3-4-18-19(23)14-31(27(18)35)22-12-13-24(32)30-26(22)34/h1-11,22H,12-15,28H2,(H,29,33)(H,30,32,34)

Standard InChI Key:  RDQXAQYEABCNQH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282062

   ---

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: 484.51

Molecular Weight (Monoisotopic): 484.1747

AlogP: 2.86

#Rotatable Bonds: 6

Polar Surface Area: 130.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.61

CX Basic pKa: 3.24

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -0.46

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