indeno[2,1-b]chromene-6,11-dione

ID: ALA3629616

Cas Number: 148180-61-4

PubChem CID: 10422105

Max Phase: Preclinical

Molecular Formula: C16H8O3

Molecular Weight: 248.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2-c2c1oc1ccccc1c2=O

Standard InChI:  InChI=1S/C16H8O3/c17-14-11-7-3-4-8-12(11)19-16-13(14)9-5-1-2-6-10(9)15(16)18/h1-8H

Standard InChI Key:  CXXCRLLJRGEAJV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.5200   -0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
  2 11  1  0
  3 17  1  0
 11 18  2  0
  4 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3629616

   Benz[b]indeno[1,2-e]pyran-6,11-dione

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: 248.24

Molecular Weight (Monoisotopic): 248.0473

AlogP: 3.00

#Rotatable Bonds: ┄

Polar Surface Area: 47.28

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: 0.53

References

1. Jeong Y, Lim SM, Hong S..  (2015)  Discovery of wrightiadione as a novel template for the TrkA kinase inhibitors.,  25  (22): [PMID:26442778] [10.1016/j.bmcl.2015.09.070]

Source

Source(1):

• Scientific Literature