(E)-6-ethoxy-3-nitro-2-(2-(pyridin-2-ylmethylene)hydrazineyl)pyridine

ID: ALA5286540

Max Phase: Preclinical

Molecular Formula: C13H13N5O3

Molecular Weight: 287.28

Names and Identifiers

Canonical SMILES:  CCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccccn2)n1

Standard InChI:  InChI=1S/C13H13N5O3/c1-2-21-12-7-6-11(18(19)20)13(16-12)17-15-9-10-5-3-4-8-14-10/h3-9H,2H2,1H3,(H,16,17)/b15-9+

Standard InChI Key:  JMZJSGQYELQNFT-OQLLNIDSSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.8544    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    2.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  4  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
 12 11  1  0
 12 13  1  0
 12 14  2  0
 11 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
M  CHG  2  12   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5286540

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 287.28

Molecular Weight (Monoisotopic): 287.1018

AlogP: 2.23

#Rotatable Bonds: 6

Polar Surface Area: 102.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.15

CX Basic pKa: 3.05

CX LogP: 4.02

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -2.18

References

1. Manzoor S, Hoda N..  (2020)  A comprehensive review of monoamine oxidase inhibitors as Anti-Alzheimer's disease agents: A review.,  206  [PMID:32942081] [10.1016/j.ejmech.2020.112787]

Source

Source(1):

• Scientific Literature