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

ID: ALA4641644

PubChem CID: 156016079

Max Phase: Preclinical

Molecular Formula: C13H10N4O

Molecular Weight: 238.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C(=N/Nc1cnc2ccccc2n1)\c1ccco1

Standard InChI:  InChI=1S/C13H10N4O/c1-2-6-12-11(5-1)14-9-13(16-12)17-15-8-10-4-3-7-18-10/h1-9H,(H,16,17)/b15-8+

Standard InChI Key:  BAXAOFWKTDEQQQ-OVCLIPMQSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   27.1351   -4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1340   -5.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8420   -6.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8402   -4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5488   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5496   -5.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2581   -6.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9664   -5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9617   -4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2526   -4.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6669   -4.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3771   -4.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0823   -4.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7924   -4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8839   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6842   -5.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0885   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5380   -4.5449    0.0000 O   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:

   

   ALA4641644

   ---

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): 238.0855

AlogP: 2.67

#Rotatable Bonds: 3

Polar Surface Area: 63.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.97

CX Basic pKa: 2.28

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.56

Np Likeness Score: -1.89

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