3-(4-Fluorophenyl)amino-2-nitro-3-oxopropionitrile potassium salt

ID: ALA1651803

PubChem CID: 51031073

Max Phase: Preclinical

Molecular Formula: C9H5FKN3O3

Molecular Weight: 222.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)Nc1ccc(F)cc1)=[N+]([O-])[O-].[K+]

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

Standard InChI Key:  NSFZFMCWSMRPBH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
   19.5000  -17.8750    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
   23.0298  -15.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0287  -16.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7432  -16.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4592  -16.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4564  -15.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7414  -14.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3142  -16.4276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6003  -16.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8860  -16.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6010  -15.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1060  -16.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8688  -17.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3240  -15.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5772  -17.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1493  -17.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1690  -14.7703    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
  6 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: -6.86

CX Basic pKa: 1.57

CX LogP: -1.58

CX LogD: -1.82

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.45

Np Likeness Score: -1.78

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