5-Bromo-3-phenylbenzofuran

ID: ALA4513646

Cas Number: 63362-84-5

PubChem CID: 20330164

Max Phase: Preclinical

Molecular Formula: C14H9BrO

Molecular Weight: 273.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc2occ(-c3ccccc3)c2c1

Standard InChI:  InChI=1S/C14H9BrO/c15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10/h1-9H

Standard InChI Key:  HKXLEIWOSHPMLX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   15.5046   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5034   -4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2115   -4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2097   -2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9183   -3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9186   -4.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6972   -4.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1783   -3.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6968   -3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9474   -2.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7481   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0004   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532   -0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6503   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4017   -1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7968   -2.9181    0.0000 Br  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:

   

   ALA4513646

   5-Bromo-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: 273.13

Molecular Weight (Monoisotopic): 271.9837

AlogP: 4.86

#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: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: -0.21

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