2-(2-(3,4-dichlorophenyl)hydrazono)-3-oxobutanoic acid

ID: ALA4585170

PubChem CID: 155562364

Max Phase: Preclinical

Molecular Formula: C10H8Cl2N2O3

Molecular Weight: 275.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)O

Standard InChI:  InChI=1S/C10H8Cl2N2O3/c1-5(15)9(10(16)17)14-13-6-2-3-7(11)8(12)4-6/h2-4,13H,1H3,(H,16,17)/b14-9+

Standard InChI Key:  VEJGNTVCOXIVPP-NTEUORMPSA-N

Molfile:  

 
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.0384  -13.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0373  -14.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453  -15.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4550  -14.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522  -13.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435  -13.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411  -12.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476  -12.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4451  -11.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362  -10.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338  -10.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516  -10.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8606  -11.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297  -11.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1492  -10.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1633  -15.0156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7451  -15.8347    0.0000 Cl  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
  4 16  1  0
  3 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4585170

   ---

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: 275.09

Molecular Weight (Monoisotopic): 273.9912

AlogP: 2.43

#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: 2.68

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.50

Np Likeness Score: -1.13

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