SID22402291

ID: ALA3196091

PubChem CID: 5410834

Max Phase: Preclinical

Molecular Formula: C15H17N5O3

Molecular Weight: 315.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1ncc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C

Standard InChI:  InChI=1S/C15H17N5O3/c1-3-19-11(2)13(10-17-19)9-16-18-15(21)8-12-4-6-14(7-5-12)20(22)23/h4-7,9-10H,3,8H2,1-2H3,(H,18,21)/b16-9-

Standard InChI Key:  DDYBEBHEMNAVGT-SXGWCWSVSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2941   -4.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385   -3.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891   -1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -9.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -9.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957   -2.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -6.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -8.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -5.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032  -11.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -5.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -5.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -5.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381   -8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097  -12.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0
  2  7  1  0
  3  7  2  0
  4  5  1  0
  4  9  1  0
  4 15  1  0
  5 11  2  0
  6  8  1  0
  6 12  2  0
  7 14  1  0
  8 21  1  0
  9 10  2  0
  9 22  1  0
 10 11  1  0
 10 12  1  0
 13 16  2  0
 13 17  1  0
 13 20  1  0
 14 18  2  0
 14 19  1  0
 15 23  1  0
 16 18  1  0
 17 19  2  0
 20 21  1  0
M  CHG  2   2  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA3196091

   N'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-2-{4-nitrophenyl}acetohydrazide

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: 315.33

Molecular Weight (Monoisotopic): 315.1331

AlogP: 1.81

#Rotatable Bonds: 6

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: 11.80

CX Basic pKa: 2.13

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -2.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays