3,5-Dimethyl-2,3-dihydro-furo[3,2-g]chromen-7-one

ID: ALA343787

PubChem CID: 10751199

Max Phase: Preclinical

Molecular Formula: C13H12O3

Molecular Weight: 216.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc3c(cc12)C(C)CO3

Standard InChI:  InChI=1S/C13H12O3/c1-7-3-13(14)16-12-5-11-10(4-9(7)12)8(2)6-15-11/h3-5,8H,6H2,1-2H3

Standard InChI Key:  CWRJGLSDXVQPQV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.6667   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -3.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -3.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -3.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5 10  2  0
  6  4  1  0
  7  5  1  0
  8  6  1  0
  9  2  1  0
 10  1  1  0
 11  5  1  0
 12  7  1  0
 13 11  1  0
 14  6  2  0
 15  3  1  0
 12 16  1  0
  7  9  2  0
  3  8  2  0
 13 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA343787

   3,5-Dimethyl-2,3-dihydrofuro[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: 216.24

Molecular Weight (Monoisotopic): 216.0786

AlogP: 2.60

#Rotatable Bonds: ┄

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.64

Np Likeness Score: 1.28

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