1-Eth-(Z)-ylidene-3-oxo-indan-2-carboxylic acid amide

ID: ALA329972

PubChem CID: 6508636

Max Phase: Preclinical

Molecular Formula: C12H11NO2

Molecular Weight: 201.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C1\c2ccccc2C(=O)C1C(N)=O

Standard InChI:  InChI=1S/C12H11NO2/c1-2-7-8-5-3-4-6-9(8)11(14)10(7)12(13)15/h2-6,10H,1H3,(H2,13,15)/b7-2+

Standard InChI Key:  QIJLBUAIKJEDLU-FARCUNLSSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.1417    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    0.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  1  1  0
  7  2  2  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 11  1  0
 15 12  1  0
  5  4  1  0
 15 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA329972

   (1Z)-1-ethylidene-3-oxoindene-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: 201.22

Molecular Weight (Monoisotopic): 201.0790

AlogP: 1.39

#Rotatable Bonds: 1

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.85

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: 0.56

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