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

ID: ALA4635407

PubChem CID: 156014344

Max Phase: Preclinical

Molecular Formula: C13H10N4S

Molecular Weight: 254.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C(=N/Nc1cnc2ccccc2n1)\c1cccs1

Standard InChI:  InChI=1S/C13H10N4S/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:  BOAORGWAWFVJHW-OVCLIPMQSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.5315   -4.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -5.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -5.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -4.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -5.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -5.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628   -5.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -4.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -4.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7734   -4.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1888   -4.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802   -5.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -5.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4849   -4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9343   -4.2766    0.0000 S   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:

   

   ALA4635407

   ---

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: 254.32

Molecular Weight (Monoisotopic): 254.0626

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 50.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.00

CX Basic pKa: 3.44

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -2.39

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