(4-hydroxy-3-iodophenyl)(2-methylbenzofuran-3-yl)methanone

ID: ALA4287926

PubChem CID: 74220778

Max Phase: Preclinical

Molecular Formula: C16H11IO3

Molecular Weight: 378.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc2ccccc2c1C(=O)c1ccc(O)c(I)c1

Standard InChI:  InChI=1S/C16H11IO3/c1-9-15(11-4-2-3-5-14(11)20-9)16(19)10-6-7-13(18)12(17)8-10/h2-8,18H,1H3

Standard InChI Key:  BCZJNMTWGUDJGX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.0324  -13.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0312  -14.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7393  -14.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4489  -14.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4461  -13.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7375  -12.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3232  -14.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523  -12.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8615  -13.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492  -12.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1551  -13.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6059  -13.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7723  -12.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7491  -14.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9538  -14.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4109  -14.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6621  -15.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4612  -15.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0006  -15.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7391  -15.4137    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 15  1  0
 14 11  1  0
 11 12  1  0
 12  9  2  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4287926

   (4-Hydroxy-3-iodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 378.17

Molecular Weight (Monoisotopic): 377.9753

AlogP: 4.28

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.70

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: -0.23

References

1.  (2016)  Use of small molecule inhibitors targeting eya tyrosine phosphatase, 

2.  (2017)  Use of small molecule inhibitors targeting EYA tyrosine phosphatase, 

Source

Source(1):

• Patent Bioactivity Data