3-oxo-2-(2-phenylhydrazono)butanoic acid

ID: ALA4517713

PubChem CID: 135515609

Max Phase: Preclinical

Molecular Formula: C10H10N2O3

Molecular Weight: 206.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)/C(=N\Nc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C10H10N2O3/c1-7(13)9(10(14)15)12-11-8-5-3-2-4-6-8/h2-6,11H,1H3,(H,14,15)/b12-9+

Standard InChI Key:  FTZBRSHEIFZUGG-FMIVXFBMSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.1972  -14.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960  -15.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041  -15.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137  -15.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109  -14.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023  -13.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999  -13.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063  -12.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039  -11.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950  -11.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925  -10.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104  -11.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193  -11.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885  -11.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080  -10.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 10 14  1  0
 12 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4517713

   ---

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: 206.20

Molecular Weight (Monoisotopic): 206.0691

AlogP: 1.13

#Rotatable Bonds: 4

Polar Surface Area: 78.76

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.28

CX Basic pKa: ┄

CX LogP: 2.47

CX LogD: 0.40

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.44

Np Likeness Score: -0.63

References

1. Parrino B, Schillaci D, Carnevale I, Giovannetti E, Diana P, Cirrincione G, Cascioferro S..  (2019)  Synthetic small molecules as anti-biofilm agents in the struggle against antibiotic resistance.,  161  [PMID:30347328] [10.1016/j.ejmech.2018.10.036]

Source

Source(1):

• Scientific Literature