2-Acetyl-6-(o-tolylamino)benzofuran-4,7-dione

ID: ALA4790675

Chembl Id: CHEMBL4790675

PubChem CID: 162670782

Max Phase: Preclinical

Molecular Formula: C17H13NO4

Molecular Weight: 295.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1cc2c(o1)C(=O)C(Nc1ccccc1C)=CC2=O

Standard InChI:  InChI=1S/C17H13NO4/c1-9-5-3-4-6-12(9)18-13-8-14(20)11-7-15(10(2)19)22-17(11)16(13)21/h3-8,18H,1-2H3

Standard InChI Key:  RVJDEKJRGTUTBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4790675

   ---

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: 295.29

Molecular Weight (Monoisotopic): 295.0845

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.31

CX Basic pKa: ┄

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: 0.39

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