(E)-2-(2-((1H-imidazol-5-yl)methylene)hydrazinyl)quinoxaline

ID: ALA4645649

PubChem CID: 156019547

Max Phase: Preclinical

Molecular Formula: C12H10N6

Molecular Weight: 238.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C(=N/Nc1cnc2ccccc2n1)\c1cnc[nH]1

Standard InChI:  InChI=1S/C12H10N6/c1-2-4-11-10(3-1)14-7-12(17-11)18-16-6-9-5-13-8-15-9/h1-8H,(H,13,15)(H,17,18)/b16-6+

Standard InChI Key:  MTSSNTTXKFNVPU-OMCISZLKSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   16.8377  -10.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8365  -11.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5446  -11.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5428  -10.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2514  -10.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2522  -11.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9607  -11.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6690  -11.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6642  -10.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9551  -10.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3694  -10.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0796  -10.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7848  -10.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4950  -10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5864  -11.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3868  -11.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7911  -10.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2405  -10.3931    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 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4645649

   ---

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: 238.25

Molecular Weight (Monoisotopic): 238.0967

AlogP: 1.80

#Rotatable Bonds: 3

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.33

CX Basic pKa: 6.04

CX LogP: 1.52

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.54

Np Likeness Score: -1.37

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