4-Allyloxymethyl-9-methoxy-furo[3,2-g]chromen-7-one

ID: ALA140877

PubChem CID: 44360188

Max Phase: Preclinical

Molecular Formula: C16H14O5

Molecular Weight: 286.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOCc1c2ccoc2c(OC)c2oc(=O)ccc12

Standard InChI:  InChI=1S/C16H14O5/c1-3-7-19-9-12-10-4-5-13(17)21-15(10)16(18-2)14-11(12)6-8-20-14/h3-6,8H,1,7,9H2,2H3

Standard InChI Key:  UCKDAKNRBRBCCG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.3542   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8417   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3167   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8292   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3917   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3917   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7417   -2.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9167   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -3.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8542    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8542    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8292   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3417   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3417    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292   -3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  4  1  0
  6  2  1  0
  7  1  1  0
  8  2  1  0
  9  7  1  0
 10  9  1  0
 11  4  1  0
 12  5  1  0
 13 11  1  0
 14  9  2  0
 15  3  1  0
 16 20  1  0
 17 16  2  0
 18  6  1  0
 19 18  1  0
 20 19  1  0
 21 15  1  0
  5  6  2  0
  8 10  2  0
 13 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA140877

   9-Methoxy-4-(prop-2-enoxymethyl)furo[3,2-g]chromen-7-one

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: 286.28

Molecular Weight (Monoisotopic): 286.0841

AlogP: 3.25

#Rotatable Bonds: 5

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: 2.39

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.41

Np Likeness Score: 1.12

References

1. Wulff H, Rauer H, Düring T, Hanselmann C, Ruff K, Wrisch A, Grissmer S, Hänsel W..  (1998)  Alkoxypsoralens, novel nonpeptide blockers of Shaker-type K+ channels: synthesis and photoreactivity.,  41  (23): [PMID:9804693] [10.1021/jm981032o]

Source

Source(1):

• Scientific Literature