tert-butyl 4-[3-[4-[3-[[2-(2,6-dioxo-3-piperidyl)-1,3-dioxo-isoindolin-4-yl]amino]propoxy]butoxy]propylamino]-4-oxo-butanoate

ID: ALA4440626

Chembl Id: CHEMBL4440626

PubChem CID: 155514716

Max Phase: Preclinical

Molecular Formula: C31H44N4O9

Molecular Weight: 616.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)CCC(=O)NCCCOCCCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C31H44N4O9/c1-31(2,3)44-26(38)14-13-24(36)33-16-8-20-43-18-5-4-17-42-19-7-15-32-22-10-6-9-21-27(22)30(41)35(29(21)40)23-11-12-25(37)34-28(23)39/h6,9-10,23,32H,4-5,7-8,11-20H2,1-3H3,(H,33,36)(H,34,37,39)

Standard InChI Key:  NPPHYMUCHROYQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4440626

   ---

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: 616.71

Molecular Weight (Monoisotopic): 616.3108

AlogP: 2.33

#Rotatable Bonds: 18

Polar Surface Area: 169.44

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 2.08

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.58

References

1. Steinebach C, Sosič I, Lindner S, Bricelj A, Kohl F, Ng YLD, Monschke M, Wagner KG, Krönke J, Gütschow M..  (2019)  A MedChem toolbox for cereblon-directed PROTACs.,  10  (6): [PMID:31304001] [10.1039/C9MD00185A]

Source

Source(1):

• Scientific Literature