SID26746701

ID: ALA1523279

Cas Number: 52490-15-0

PubChem CID: 96670

Product Number: B133873, Order Now?

Max Phase: Preclinical

Molecular Formula: C19H18O3

Molecular Weight: 294.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3

Standard InChI Key:  ZHGKQUXXASLVQQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.0972    2.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  7  1  0
  2  8  2  0
  3 19  1  0
  4  5  1  0
  4  6  2  0
  4  8  1  0
  5  7  2  0
  5 10  1  0
  6 12  1  0
  7 11  1  0
  8  9  1  0
  9 13  2  0
  9 14  1  0
 10 15  2  0
 11 16  2  0
 12 20  1  0
 13 17  1  0
 14 18  2  0
 15 16  1  0
 17 19  2  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1523279

   2-Butyl-3-(4-hydroxybenzoyl)benzofuran

Molecule Features

Natural Product: Yes

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: 294.35

Molecular Weight (Monoisotopic): 294.1256

AlogP: 4.71

#Rotatable Bonds: 5

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: 7.80

CX Basic pKa: ┄

CX LogP: 4.90

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: 0.35

References

1. PubChem BioAssay data set, 

2. Gordon CP, Williams P, Chan WC..  (2013)  Attenuating Staphylococcus aureus virulence gene regulation: a medicinal chemistry perspective.,  56  (4): [PMID:23294220] [10.1021/jm3014635]

3.  (2016)  Use of small molecule inhibitors targeting eya tyrosine phosphatase, 

4.  (2017)  Use of small molecule inhibitors targeting EYA tyrosine phosphatase, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data