4-(3,6,9,12-Tetraoxapentadec-14-yn-1-yloxy)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA4225228

Chembl Id: CHEMBL4225228

PubChem CID: 139593566

Max Phase: Preclinical

Molecular Formula: C24H28N2O9

Molecular Weight: 488.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCOCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C24H28N2O9/c1-2-8-31-9-10-32-11-12-33-13-14-34-15-16-35-19-5-3-4-17-21(19)24(30)26(23(17)29)18-6-7-20(27)25-22(18)28/h1,3-5,18H,6-16H2,(H,25,27,28)

Standard InChI Key:  QECIOORDFXFBPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4225228

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 488.49

Molecular Weight (Monoisotopic): 488.1795

AlogP: 0.17

#Rotatable Bonds: 15

Polar Surface Area: 129.70

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.59

CX Basic pKa: ┄

CX LogP: -0.10

CX LogD: -0.10

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -0.46

References

1. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ..  (2018)  A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation.,  61  (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781]

Source

Source(1):

• Scientific Literature