5-Chloro-3-phenylbenzofuran

ID: ALA4528800

PubChem CID: 615041

Max Phase: Preclinical

Molecular Formula: C14H9ClO

Molecular Weight: 228.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc2occ(-c3ccccc3)c2c1

Standard InChI:  InChI=1S/C14H9ClO/c15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10/h1-9H

Standard InChI Key:  GECCZYCFHPGTQF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    8.3480   -3.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0531   -2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7617   -3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620   -4.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406   -4.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0216   -3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5402   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7908   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8438   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2965   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4937   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -2.8232    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
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528800

   3-Phenyl-5-chloro 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: 228.68

Molecular Weight (Monoisotopic): 228.0342

AlogP: 4.75

#Rotatable Bonds: 1

Polar Surface Area: 13.14

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -0.44

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