7-Chloro-2,3-diphenylbenzofuran

ID: ALA4516790

PubChem CID: 155540824

Max Phase: Preclinical

Molecular Formula: C20H13ClO

Molecular Weight: 304.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cccc2c(-c3ccccc3)c(-c3ccccc3)oc12

Standard InChI:  InChI=1S/C20H13ClO/c21-17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13H

Standard InChI Key:  ZYJKEGAFJNXLJY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.8614  -19.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8603  -20.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683  -20.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666  -19.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2752  -19.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754  -20.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0541  -20.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5351  -20.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537  -19.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043  -18.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049  -18.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3573  -17.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8100  -17.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0072  -17.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7585  -17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3491  -20.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7574  -20.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738  -20.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -20.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5697  -19.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7547  -19.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5705  -21.6459    0.0000 Cl  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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 16  1  0
  3 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516790

   ---

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: 304.78

Molecular Weight (Monoisotopic): 304.0655

AlogP: 6.42

#Rotatable Bonds: 2

Polar Surface Area: 13.14

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.42

Np Likeness Score: -0.14

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