5-methyl-5H-indeno[2,1-b]quinoline-6,11-dione

ID: ALA3629605

PubChem CID: 122194425

Max Phase: Preclinical

Molecular Formula: C17H11NO2

Molecular Weight: 261.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c2c(c(=O)c3ccccc31)-c1ccccc1C2=O

Standard InChI:  InChI=1S/C17H11NO2/c1-18-13-9-5-4-8-12(13)16(19)14-10-6-2-3-7-11(10)17(20)15(14)18/h2-9H,1H3

Standard InChI Key:  OBNFYWGSQNSOJI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.5200   -0.3300    0.0000 N   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
    2.5159   -1.5300    0.0000 C   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
  1 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3629605

   ---

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: 261.28

Molecular Weight (Monoisotopic): 261.0790

AlogP: 2.75

#Rotatable Bonds: ┄

Polar Surface Area: 39.07

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.49

Np Likeness Score: 0.19

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