3-(4-Methoxyphenyl)benzofuran

ID: ALA4557847

PubChem CID: 12170055

Max Phase: Preclinical

Molecular Formula: C15H12O2

Molecular Weight: 224.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2coc3ccccc23)cc1

Standard InChI:  InChI=1S/C15H12O2/c1-16-12-8-6-11(7-9-12)14-10-17-15-5-3-2-4-13(14)15/h2-10H,1H3

Standard InChI Key:  FDPIQFFPBKCXEW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   33.7676   -4.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7664   -5.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4745   -5.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4727   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1813   -4.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1816   -5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9602   -5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4412   -4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9598   -4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2104   -3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0111   -3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2634   -2.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7161   -1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9133   -2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6647   -2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9674   -1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7664   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 13 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557847

   3-p-Methoxyphenylbenzofuran

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: 224.26

Molecular Weight (Monoisotopic): 224.0837

AlogP: 4.11

#Rotatable Bonds: 2

Polar Surface Area: 22.37

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: -0.09

References

1. Fan X, He H, Li J, Luo G, Zheng Y, Zhou JK, He J, Pu W, Zhao Y..  (2019)  Discovery of 4,6-bis(benzyloxy)-3-phenylbenzofuran as a novel Pin1 inhibitor to suppress hepatocellular carcinoma via upregulating microRNA biogenesis.,  27  (11): [PMID:31027708] [10.1016/j.bmc.2019.04.028]

Source

Source(1):

• Scientific Literature