2-(1,4-dioxo-1,4-dihydronaphthalen-2-ylamino)acetic acid

ID: ALA4459344

Cas Number: 57413-99-7

PubChem CID: 71444144

Max Phase: Preclinical

Molecular Formula: C12H9NO4

Molecular Weight: 231.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CNC1=CC(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C12H9NO4/c14-10-5-9(13-6-11(15)16)12(17)8-4-2-1-3-7(8)10/h1-5,13H,6H2,(H,15,16)

Standard InChI Key:  JBLAYIBZIRMMIJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   18.3905  -19.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0957  -18.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0957  -17.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3905  -17.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6852  -18.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6877  -17.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9840  -17.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2772  -17.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2786  -18.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9829  -19.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3905  -20.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3890  -16.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8028  -19.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5111  -18.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2183  -19.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9266  -18.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2171  -20.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  2  0
  4 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4459344

   N-(1,4-Dioxo-1,4-dihydronaphthalen-2-yl)glycine

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: 231.21

Molecular Weight (Monoisotopic): 231.0532

AlogP: 0.62

#Rotatable Bonds: 3

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.44

CX Basic pKa: ┄

CX LogP: 0.25

CX LogD: -3.14

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: 0.78

References

1. Fernandes GFDS, Fernandes BC, Valente V, Dos Santos JL..  (2019)  Recent advances in the discovery of small molecules targeting glioblastoma.,  164  [PMID:30583248] [10.1016/j.ejmech.2018.12.033]

Source

Source(1):

• Scientific Literature