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

ID: ALA4634071

PubChem CID: 156010413

Max Phase: Preclinical

Molecular Formula: C14H11N5

Molecular Weight: 249.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C(=N/Nc1cnc2ccccc2n1)\c1ccccn1

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

Standard InChI Key:  JXPKKVRUTJZIMP-RQZCQDPDSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.2496  -15.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485  -16.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565  -17.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547  -15.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634  -15.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641  -16.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727  -17.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809  -16.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0762  -15.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671  -15.5131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814  -15.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916  -15.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968  -15.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9070  -15.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9076  -16.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169  -17.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231  -16.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3155  -15.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056  -15.4857    0.0000 N   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:

   

   ALA4634071

   ---

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: 12.58

CX Basic pKa: 3.06

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -1.84

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