3-(2-Fluorophenyl)amino-2-nitro-3-oxopropionitrile potassium salt

ID: ALA1651805

PubChem CID: 51031081

Max Phase: Preclinical

Molecular Formula: C9H5FKN3O3

Molecular Weight: 222.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)Nc1ccccc1F)=[N+]([O-])[O-].[K+]

Standard InChI:  InChI=1S/C9H5FN3O3.K/c10-6-3-1-2-4-7(6)12-9(14)8(5-11)13(15)16;/h1-4H,(H-,12,14,15,16);/q-1;+1

Standard InChI Key:  MYBKJFIVJJNQDE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.3750  -23.0938    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    4.0465  -20.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453  -21.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597  -21.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758  -21.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729  -20.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579  -19.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308  -21.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171  -21.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027  -21.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177  -20.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228  -21.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856  -22.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409  -21.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939  -22.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661  -22.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595  -22.3992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  9 11  2  0
  3  4  1  0
  6  7  2  0
 10 12  1  0
 13 10  2  0
  7  2  1  0
 12 14  3  0
  2  3  2  0
  3  8  1  0
 13 15  1  0
 13 16  1  0
  4  5  2  0
  4 17  1  0
M  CHG  4   1   1  13   1  15  -1  16  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 222.16

Molecular Weight (Monoisotopic): 222.0320

AlogP: 0.74

#Rotatable Bonds: 2

Polar Surface Area: 102.02

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -6.90

CX Basic pKa: 1.43

CX LogP: -1.58

CX LogD: -1.82

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.45

Np Likeness Score: -1.90

References

1. Giorgis M, Lolli ML, Rolando B, Rao A, Tosco P, Chaurasia S, Marabello D, Fruttero R, Gasco A..  (2011)  1,2,5-Oxadiazole analogues of leflunomide and related compounds.,  46  (1): [PMID:21109332] [10.1016/j.ejmech.2010.10.029]

Source

Source(1):

• Scientific Literature