(E)-2-(2-(pyridin-3-ylmethylene)hydrazinyl)quinoxaline

ID: ALA4643306

PubChem CID: 156017993

Max Phase: Preclinical

Molecular Formula: C14H11N5

Molecular Weight: 249.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C(=N/Nc1cnc2ccccc2n1)\c1cccnc1

Standard InChI:  InChI=1S/C14H11N5/c1-2-6-13-12(5-1)16-10-14(18-13)19-17-9-11-4-3-7-15-8-11/h1-10H,(H,18,19)/b17-9+

Standard InChI Key:  MGLSZIXYNXSQCJ-RQZCQDPDSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   17.9809  -15.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9798  -16.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6878  -16.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6860  -14.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3946  -15.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3954  -16.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1039  -16.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8122  -16.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8075  -15.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984  -14.8321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5127  -14.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2229  -15.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9281  -14.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6383  -15.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6389  -16.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3482  -16.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0544  -16.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0468  -15.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3369  -14.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4643306

   ---

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: 249.28

Molecular Weight (Monoisotopic): 249.1014

AlogP: 2.47

#Rotatable Bonds: 3

Polar Surface Area: 63.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 4.38

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -1.78

References

1. Maranhão SS, Moura AF, Oliveira ACA, Lima DJB, Barros-Nepomuceno FWA, Paier CRK, Pinheiro AC, Nogueira TCM, de Souza MVN, Pessoa C..  (2020)  Synthesis of PJOV56, a new quinoxalinyl-hydrazone derivative able to induce autophagy and apoptosis in colorectal cancer cells, and related compounds.,  30  (2): [PMID:31836446] [10.1016/j.bmcl.2019.126851]

Source

Source(1):

• Scientific Literature