1-Oxo-3-phenyl-1H-indene-2-carboxylic acid methylamide

ID: ALA99352

PubChem CID: 44330151

Max Phase: Preclinical

Molecular Formula: C17H13NO2

Molecular Weight: 263.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)C1=C(c2ccccc2)c2ccccc2C1=O

Standard InChI:  InChI=1S/C17H13NO2/c1-18-17(20)15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)16(15)19/h2-10H,1H3,(H,18,20)

Standard InChI Key:  GQNITLCGPGUTQT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.2625    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    2.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    0.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  1  1  0
  7  2  1  0
  8  3  2  0
  9  6  2  0
 10  6  1  0
 11  4  2  0
 12  5  2  0
 13  7  1  0
 14  7  2  0
 15 10  1  0
 16 11  1  0
 17 12  1  0
 18 13  2  0
 19 14  1  0
 20 19  2  0
  5  4  1  0
 17 16  2  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA99352

   N-methyl-1-oxo-3-phenylindene-2-carboxamide

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: 263.30

Molecular Weight (Monoisotopic): 263.0946

AlogP: 2.43

#Rotatable Bonds: 2

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: 0.00

References

1. Barvian M, Panek R, Lu G, Kraker A, Amar A, Hartl B, Hamby J, Showalter H.  (1997)  1-Oxo-3-aryl-1H-indene-2-carboxylic acid derivatives as selective inhibitors of fibroblast growth factor receptor-1 tyrosine kinase,  7  (22): [10.1016/S0960-894X(97)10110-X]

Source

Source(1):

• Scientific Literature