N-(2-(2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-2-carboxamide

ID: ALA4741971

PubChem CID: 162647420

Max Phase: Preclinical

Molecular Formula: C30H24N4O9

Molecular Weight: 584.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCOCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C30H24N4O9/c35-22-9-8-20(27(38)33-22)34-29(40)17-6-3-7-19(23(17)30(34)41)31-10-12-42-13-11-32-28(39)21-14-18-24(36)15-4-1-2-5-16(15)25(37)26(18)43-21/h1-7,14,20,31H,8-13H2,(H,32,39)(H,33,35,38)

Standard InChI Key:  YNZIZHSGUWHVBK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741971

   ---

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: 584.54

Molecular Weight (Monoisotopic): 584.1543

AlogP: 1.31

#Rotatable Bonds: 9

Polar Surface Area: 181.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.33

CX Basic pKa: 1.38

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.33

References

1. Hanafi M,Chen X,Neamati N.  (2021)  Discovery of a Napabucasin PROTAC as an Effective Degrader of the E3 Ligase ZFP91.,  64  (3.0): [PMID:33506674] [10.1021/acs.jmedchem.0c01897]

Source

Source(1):

• Scientific Literature