SID47194258

ID: ALA3208571

PubChem CID: 9615966

Max Phase: Preclinical

Molecular Formula: C15H20N4O3

Molecular Weight: 304.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)CN1CCCCC1)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C15H20N4O3/c1-12(13-6-5-7-14(10-13)19(21)22)16-17-15(20)11-18-8-3-2-4-9-18/h5-7,10H,2-4,8-9,11H2,1H3,(H,17,20)/b16-12+

Standard InChI Key:  RCLGLKNNFPHFKH-FOWTUZBSSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.5703  -11.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -9.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766  -10.5006    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
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   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
    3.8804   -9.7573    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
    3.8856   -8.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769  -10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -9.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297   -5.4127    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
    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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  2  4  2  0
  3 15  2  0
  4  9  1  0
  5  7  1  0
  5 10  2  0
  6 16  1  0
  6 18  1  0
  6 19  1  0
  7 15  1  0
  8 10  1  0
  8 11  1  0
  8 12  2  0
  9 11  2  0
  9 13  1  0
 10 17  1  0
 12 14  1  0
 13 14  2  0
 15 16  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 22  1  0
M  CHG  2   1  -1   4   1
M  END

Alternative Forms

1. Parent:

   

   ALA3208571

   N'-[(1E)-1-(3-nitrophenyl)ethylidene]-2-piperidin-1-ylacetohydrazide

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: 304.35

Molecular Weight (Monoisotopic): 304.1535

AlogP: 1.92

#Rotatable Bonds: 5

Polar Surface Area: 87.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.65

CX Basic pKa: 7.16

CX LogP: 1.64

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -2.26

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays