2-((1,4-Dioxo-1,4-dihydronaphthalen-2-yl)oxy)acetonitrile

ID: ALA4590771

PubChem CID: 155568668

Max Phase: Preclinical

Molecular Formula: C12H7NO3

Molecular Weight: 213.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CCOC1=CC(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C12H7NO3/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7H,6H2

Standard InChI Key:  UUEFKORSVSBIRS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   11.9698   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9686   -3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   -4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3961   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3949   -3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074   -4.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8256   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8268   -3.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1097   -2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1098   -1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1052   -5.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5418   -2.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2548   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9698   -2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6848   -2.3454    0.0000 N   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
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4590771

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 213.19

Molecular Weight (Monoisotopic): 213.0426

AlogP: 1.49

#Rotatable Bonds: 2

Polar Surface Area: 67.16

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.62

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: 0.33

References

1. Calil FA, David JS, Chiappetta ERC, Fumagalli F, Mello RB, Leite FHA, Castilho MS, Emery FS, Nonato MC..  (2019)  Ligand-based design, synthesis and biochemical evaluation of potent and selective inhibitors of Schistosoma mansoni dihydroorotate dehydrogenase.,  167  [PMID:30776695] [10.1016/j.ejmech.2019.02.018]

Source

Source(1):

• Scientific Literature