SID26666390

ID: ALA3198244

Cas Number: 955869-20-2

PubChem CID: 6887572

Max Phase: Preclinical

Molecular Formula: C13H12FN5O3

Molecular Weight: 305.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1F

Standard InChI:  InChI=1S/C13H12FN5O3/c1-9-6-12(19(21)22)17-18(9)8-13(20)16-15-7-10-4-2-3-5-11(10)14/h2-7H,8H2,1H3,(H,16,20)/b15-7+

Standard InChI Key:  DSROOZAFKQTPTF-VIZOYTHASA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4923    2.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5895    3.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -0.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317    0.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    2.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6978    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4523   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6991   -2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2  7  1  0
  3  7  2  0
  4 14  2  0
  5  6  1  0
  5 11  1  0
  5 13  1  0
  6 10  2  0
  7 10  1  0
  8  9  1  0
  8 14  1  0
  9 18  2  0
 10 12  1  0
 11 12  2  0
 11 16  1  0
 13 14  1  0
 15 17  1  0
 15 18  1  0
 15 19  2  0
 17 20  2  0
 19 21  1  0
 20 22  1  0
 21 22  2  0
M  CHG  2   2  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA3198244

   N-[(E)-(2-fluorophenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

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: 305.27

Molecular Weight (Monoisotopic): 305.0924

AlogP: 1.39

#Rotatable Bonds: 5

Polar Surface Area: 102.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 0.26

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -2.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays