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

ID: ALA4744979

PubChem CID: 162648525

Max Phase: Preclinical

Molecular Formula: C29H22N4O8

Molecular Weight: 554.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H22N4O8/c34-21-10-9-19(26(37)32-21)33-28(39)16-7-3-8-18(22(16)29(33)40)30-11-4-12-31-27(38)20-13-17-23(35)14-5-1-2-6-15(14)24(36)25(17)41-20/h1-3,5-8,13,19,30H,4,9-12H2,(H,31,38)(H,32,34,37)

Standard InChI Key:  WCPIVGVJELBLHR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744979

   ---

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: 554.52

Molecular Weight (Monoisotopic): 554.1438

AlogP: 1.69

#Rotatable Bonds: 7

Polar Surface Area: 171.96

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.35

CX Basic pKa: 2.29

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.19

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