5-Methoxy-3-phenylbenzofuran

ID: ALA4522210

Cas Number: 7196-05-6

PubChem CID: 12295682

Max Phase: Preclinical

Molecular Formula: C15H12O2

Molecular Weight: 224.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2occ(-c3ccccc3)c2c1

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

Standard InChI Key:  IQVYQXHAXCWIAE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   14.8855  -11.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8844  -12.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5924  -12.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5906  -10.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2992  -11.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2995  -12.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781  -12.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5592  -11.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0777  -11.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3284  -10.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1290  -10.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3814   -9.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341   -8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0312   -8.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7826   -9.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1777  -10.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1775  -10.1036    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
  1 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522210

   5-Methoxy-3-phenylbenzofuran

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: -0.05

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