2-(3-oxo-3-phenylpropanoyl)-1H-indene-1,3(2H)-dione

ID: ALA3939016

Cas Number: 10437-95-3

PubChem CID: 260506

Max Phase: Preclinical

Molecular Formula: C18H12O4

Molecular Weight: 292.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(=O)C1C(=O)c2ccccc2C1=O)c1ccccc1

Standard InChI:  InChI=1S/C18H12O4/c19-14(11-6-2-1-3-7-11)10-15(20)16-17(21)12-8-4-5-9-13(12)18(16)22/h1-9,16H,10H2

Standard InChI Key:  HUBPJGKAHBSLKO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.5752  -17.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740  -17.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821  -18.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803  -16.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889  -17.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937  -17.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781  -18.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581  -17.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703  -16.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183  -16.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352  -19.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753  -17.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881  -18.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797  -16.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052  -18.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180  -18.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097  -17.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126  -19.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247  -20.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428  -20.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470  -19.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326  -18.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3939016

   2-(3-Oxo-3-phenylpropanoyl)-1h-indene-1,3(2h)-dione

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: 292.29

Molecular Weight (Monoisotopic): 292.0736

AlogP: 2.52

#Rotatable Bonds: 4

Polar Surface Area: 68.28

Molecular Species: ACID

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.32

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 0.06

References

1.  (2009)  ANT2 inhibitor compounds and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data