2-Acetyl-6-((4-methoxyphenyl)amino)benzofuran-4,7-dione

ID: ALA4793965

Chembl Id: CHEMBL4793965

PubChem CID: 162674163

Max Phase: Preclinical

Molecular Formula: C17H13NO5

Molecular Weight: 311.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC2=CC(=O)c3cc(C(C)=O)oc3C2=O)cc1

Standard InChI:  InChI=1S/C17H13NO5/c1-9(19)15-7-12-14(20)8-13(16(21)17(12)23-15)18-10-3-5-11(22-2)6-4-10/h3-8,18H,1-2H3

Standard InChI Key:  DKMJDBDFJFQKNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793965

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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: 311.29

Molecular Weight (Monoisotopic): 311.0794

AlogP: 2.87

#Rotatable Bonds: 4

Polar Surface Area: 85.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: ┄

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: 0.59

References

1. Feng KR,Wang F,Shi XW,Tan YX,Zhao JY,Zhang JW,Li QH,Lin GQ,Gao D,Tian P.  (2020)  Design, synthesis and biological evaluation of novel potent STAT3 inhibitors based on BBI608 for cancer therapy.,  201  [PMID:32603980] [10.1016/j.ejmech.2020.112428]

Source

Source(1):

• Scientific Literature