4-Methoxy-3-phenylbenzofuran

ID: ALA4538586

PubChem CID: 67144819

Max Phase: Preclinical

Molecular Formula: C15H12O2

Molecular Weight: 224.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2occ(-c3ccccc3)c12

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

Standard InChI Key:  QYLGFMNWGANCEC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   35.8477   -3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8465   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5546   -4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5528   -2.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2614   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2617   -4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0403   -4.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5214   -3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0399   -3.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2906   -2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0912   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3435   -1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7963   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7448   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5504   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8414   -1.6568    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
  4 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538586

   4-Methoxy-3-phenyl-1-benzofuran

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: 0.07

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