4-(2-(4-fluorobenzyloxy)ethoxy)-7H-furo[3,2-g]chromen-7-one

ID: ALA3953745

PubChem CID: 11638587

Max Phase: Preclinical

Molecular Formula: C20H16O5

Molecular Weight: 336.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1ccc2c(OCCOCc3ccccc3)c3ccoc3cc2o1

Standard InChI:  InChI=1S/C20H16O5/c21-19-7-6-15-18(25-19)12-17-16(8-9-23-17)20(15)24-11-10-22-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2

Standard InChI Key:  PRFBIGZCKZSWSQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   17.7382   -1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4464   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1538   -1.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4397   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1464   -1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015   -4.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1997   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9084   -3.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9072   -4.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6134   -4.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253   -4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3264   -3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6157   -3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4935   -4.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4902   -3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7126   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -3.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7179   -4.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0318   -4.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1971   -2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6125   -2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3189   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0279   -2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 15 16  2  0
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  8 21  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3953745

   4-(2-Benzyloxyethoxy)-7H-furo[3,2-g][1]benzopyran-7-on

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: 336.34

Molecular Weight (Monoisotopic): 336.0998

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 61.81

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: 0.25

References

1.  (2006)  5-phenoxyalkoxypsoralens and methods for selective inhibition of the voltage gated kv1.3 potassium channel, 

Source

Source(1):

• Patent Bioactivity Data