3-Phenylbenzofuran-5-ol

ID: ALA4558799

Cas Number: 7291-76-1

PubChem CID: 12273524

Max Phase: Preclinical

Molecular Formula: C14H10O2

Molecular Weight: 210.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccc2occ(-c3ccccc3)c2c1

Standard InChI:  InChI=1S/C14H10O2/c15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10/h1-9,15H

Standard InChI Key:  XYESIGJDIKOWCF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.5711  -19.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699  -20.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780  -20.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762  -19.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848  -19.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851  -20.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637  -20.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447  -19.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633  -19.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139  -18.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146  -18.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669  -17.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196  -16.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168  -17.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682  -17.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632  -19.0060    0.0000 O   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
M  END

Alternative Forms

1. Parent:

   

   ALA4558799

   3-Phenyl-1-benzofuran-5-ol

Molecule Features

Natural Product: Yes

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: 210.23

Molecular Weight (Monoisotopic): 210.0681

AlogP: 3.81

#Rotatable Bonds: 1

Polar Surface Area: 33.37

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.42

CX Basic pKa: ┄

CX LogP: 3.48

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: 0.45

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