2-Oxo-2,6,7,8-tetrahydro-acenaphthylene-1-carboxylic acid amide

ID: ALA316508

Cas Number: 4708-92-3

PubChem CID: 247358

Max Phase: Preclinical

Molecular Formula: C13H11NO2

Molecular Weight: 213.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C1=C2CCCc3cccc(c32)C1=O

Standard InChI:  InChI=1S/C13H11NO2/c14-13(16)11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)15/h2,4,6H,1,3,5H2,(H2,14,16)

Standard InChI Key:  SFRLORUXHRMRMQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.6042    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    2.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    0.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  3  1  0
  5  2  1  0
  6  1  1  0
  7  3  2  0
  8  5  2  0
  9  6  2  0
 10  6  1  0
 11  2  1  0
 12  4  2  0
 13 11  1  0
 14 12  1  0
 15  8  1  0
 16 13  1  0
  4  5  1  0
  8 16  1  0
 14 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA316508

   2-Oxo-2,6,7,8-tetrahydroacenaphthylene-1-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: 213.24

Molecular Weight (Monoisotopic): 213.0790

AlogP: 1.46

#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: ┄

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: 0.55

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]

2. Ferrari S, Morandi F, Motiejunas D, Nerini E, Henrich S, Luciani R, Venturelli A, Lazzari S, Calò S, Gupta S, Hannaert V, Michels PA, Wade RC, Costi MP..  (2011)  Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase.,  54  (1): [PMID:21126022] [10.1021/jm1010572]

Source

Source(1):

• Scientific Literature