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

ID: ALA4741718

PubChem CID: 162646802

Max Phase: Preclinical

Molecular Formula: C35H33N5O8

Molecular Weight: 651.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCC4CCN(CCNC(=O)c5cc6c(o5)C(=O)c5ccccc5C6=O)CC4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C35H33N5O8/c41-27-9-8-25(32(44)38-27)40-34(46)22-6-3-7-24(28(22)35(40)47)36-13-10-19-11-15-39(16-12-19)17-14-37-33(45)26-18-23-29(42)20-4-1-2-5-21(20)30(43)31(23)48-26/h1-7,18-19,25,36H,8-17H2,(H,37,45)(H,38,41,44)

Standard InChI Key:  TWVJCHUIROOCAM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741718

   ---

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: 651.68

Molecular Weight (Monoisotopic): 651.2329

AlogP: 2.40

#Rotatable Bonds: 9

Polar Surface Area: 175.20

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 6.51

CX LogP: 1.79

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.23

Np Likeness Score: -0.44

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