(3,5-dibromo-4-hydroxyphenyl)(2-(1-hydroxyethyl)benzofuran-3-yl)methanone

ID: ALA224006

Cas Number: 125729-46-6

PubChem CID: 130524

Max Phase: Phase

Molecular Formula: C17H12Br2O4

Molecular Weight: 440.09

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): Pozdeutinurad

Canonical SMILES:  CC(O)c1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1

Standard InChI:  InChI=1S/C17H12Br2O4/c1-8(20)17-14(10-4-2-3-5-13(10)23-17)15(21)9-6-11(18)16(22)12(19)7-9/h2-8,20,22H,1H3

Standard InChI Key:  ZYHWDBVIUWBPCO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   14.5861  -23.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5849  -24.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2997  -24.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0162  -24.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0133  -23.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2979  -22.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8715  -22.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713  -22.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1571  -23.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5445  -21.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -20.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097  -21.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4642  -20.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9171  -20.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1138  -20.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8640  -21.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122  -21.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3286  -21.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313  -24.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2995  -25.4569    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.7262  -22.9728    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.9427  -21.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4987  -22.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 12  8  1  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
  7  9  2  0
  4 19  1  0
  8 10  2  0
  3 20  1  0
  4  5  1  0
  5 21  1  0
  2  3  1  0
 18 22  1  0
 10 11  1  0
 18 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA224006

   POZTINURAD

2. Alternative Forms:

   

   ALA224006

   POZDEUTINURAD

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: 440.09

Molecular Weight (Monoisotopic): 437.9102

AlogP: 4.95

#Rotatable Bonds: 3

Polar Surface Area: 70.67

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.10

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: 0.29

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