2-oxo-N'-phenylpropanehydrazonoyl cyanide

ID: ALA4521808

PubChem CID: 5410502

Max Phase: Preclinical

Molecular Formula: C10H9N3O

Molecular Weight: 187.20

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H9N3O/c1-8(14)10(7-11)13-12-9-5-3-2-4-6-9/h2-6,12H,1H3/b13-10-

Standard InChI Key:  OHHMFUWOGBCGKS-RAXLEYEMSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   42.7360   -4.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7349   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4429   -5.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1526   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1498   -4.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4411   -4.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4387   -3.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.1452   -2.9444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.1428   -2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4338   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4314   -0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8492   -1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7273   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5510   -1.3038    0.0000 N   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
 10 13  1  0
 12 14  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521808

   (1Z)-N-anilino-2-oxopropanimidoyl cyanide

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: 187.20

Molecular Weight (Monoisotopic): 187.0746

AlogP: 1.57

#Rotatable Bonds: 3

Polar Surface Area: 65.25

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.12

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.58

Np Likeness Score: -1.07

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