(E)-2-(2-((1H-pyrrol-2-yl)methylene)hydrazinyl)quinoxaline

ID: ALA4638541

PubChem CID: 156011629

Max Phase: Preclinical

Molecular Formula: C13H11N5

Molecular Weight: 237.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C(=N/Nc1cnc2ccccc2n1)\c1ccc[nH]1

Standard InChI:  InChI=1S/C13H11N5/c1-2-6-12-11(5-1)15-9-13(17-12)18-16-8-10-4-3-7-14-10/h1-9,14H,(H,17,18)/b16-8+

Standard InChI Key:  DURALOKRIGBDPY-LZYBPNLTSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   27.0402  -10.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0390  -10.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7471  -11.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7453   -9.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4539  -10.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4547  -10.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1632  -11.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8715  -10.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8667  -10.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1576   -9.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5719   -9.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2821  -10.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9873   -9.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6975  -10.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7889  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5893  -11.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9936  -10.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4430   -9.7121    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:

   

   ALA4638541

   ---

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: 237.27

Molecular Weight (Monoisotopic): 237.1014

AlogP: 2.40

#Rotatable Bonds: 3

Polar Surface Area: 65.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: 4.45

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.54

Np Likeness Score: -1.57

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