N2,N3-bis(3-ethynylphenyl)quinoxaline-2,3-diamine

ID: ALA4460989

Cas Number: 1798328-24-1

PubChem CID: 118656842

Product Number: T650928, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H16N4

Molecular Weight: 360.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1cccc(Nc2nc3ccccc3nc2Nc2cccc(C#C)c2)c1

Standard InChI:  InChI=1S/C24H16N4/c1-3-17-9-7-11-19(15-17)25-23-24(26-20-12-8-10-18(4-2)16-20)28-22-14-6-5-13-21(22)27-23/h1-2,5-16H,(H,25,27)(H,26,28)

Standard InChI Key:  SCUPZFSEJFWQIS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   14.1161  -17.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5491  -17.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9736  -19.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571  -15.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5458  -19.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8337  -18.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8404  -16.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1137  -19.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5510  -16.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2687  -16.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4008  -19.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7024  -14.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020  -18.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8324  -19.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867  -17.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867  -15.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8392  -15.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9748  -18.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6885  -19.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2710  -15.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5435  -20.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8325  -20.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8299  -21.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5370  -21.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2482  -21.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2474  -20.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9562  -21.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6642  -22.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  6  1  0
 13  1  1  0
 13 15  2  0
 18  3  2  0
  9 10  2  0
 13 11  1  0
  7  9  1  0
  2  9  1  0
 15 18  1  0
 19 11  2  0
 11  8  1  0
  3 19  1  0
  6  2  1  0
 17  7  2  0
  6  1  2  0
 16 12  3  0
 10 20  1  0
  4 17  1  0
 20  4  2  0
 20 16  1  0
 14  5  1  0
  8 14  2  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4460989

   TD52

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: 360.42

Molecular Weight (Monoisotopic): 360.1375

AlogP: 5.08

#Rotatable Bonds: 4

Polar Surface Area: 49.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.27

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.07

References

1.  (2017)  Aryl amine substituted quinoxaline used as anticancer drugs, 

Source

Source(1):

• Patent Bioactivity Data