N-[1-(2-pyridyl)ethylideneamino]pyridin-2-amine

ID: ALA4776481

Cas Number: 16111-50-5

PubChem CID: 9569351

Max Phase: Preclinical

Molecular Formula: C12H12N4

Molecular Weight: 212.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=N\Nc1ccccn1)c1ccccn1

Standard InChI:  InChI=1S/C12H12N4/c1-10(11-6-2-4-8-13-11)15-16-12-7-3-5-9-14-12/h2-9H,1H3,(H,14,16)/b15-10+

Standard InChI Key:  JBCMRVYKGCNKAD-XNTDXEJSSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   23.4123  -15.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4112  -16.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1192  -16.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8289  -16.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8261  -15.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1175  -15.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5322  -15.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2415  -15.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9477  -15.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6569  -15.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6569  -16.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3653  -16.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0724  -16.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0667  -15.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3577  -15.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5292  -14.4555    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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776481

   1-(2-Pyridinyl)ethanone 2-pyridinylhydrazone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 212.26

Molecular Weight (Monoisotopic): 212.1062

AlogP: 2.31

#Rotatable Bonds: 3

Polar Surface Area: 50.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: 4.51

CX LogP: 2.19

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: -1.52

References

1. Pape VF,Tóth S,Füredi A,Szebényi K,Lovrics A,Szabó P,Wiese M,Szakács G.  (2016)  Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance.,  117  [PMID:27161177] [10.1016/j.ejmech.2016.03.078]

Source

Source(1):

• Scientific Literature