N-(6-Amino-ethyl)-N'-[4-(3H-benzimidazol-5-yl)-phenyl]-4-morpholin-4-yl-[1,3,5]triazine-4,6-diamine

ID: ALA3809591

PubChem CID: 127044106

Max Phase: Preclinical

Molecular Formula: C22H25N9O

Molecular Weight: 431.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCNc1nc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)nc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C22H25N9O/c23-9-10-24-20-28-21(30-22(29-20)31-11-13-32-14-12-31)25-16-7-5-15(6-8-16)19-26-17-3-1-2-4-18(17)27-19/h1-8H,9-14,23H2,(H,26,27)(H2,24,25,28,29,30)

Standard InChI Key:  FGTTVXVSRWEJAC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.5716    0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060    1.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848    4.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320    5.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    5.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    8.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    8.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708    6.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    3.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6949    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906    2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8754    1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
  5  8  1  0
  7 14  1  0
  1  3  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 23 26  2  0
 18 21  1  0
  1 15  1  0
 14 30  1  0
 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3809591

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.50

Molecular Weight (Monoisotopic): 431.2182

AlogP: 2.37

#Rotatable Bonds: 7

Polar Surface Area: 129.90

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 9.61

CX LogP: 3.10

CX LogD: 1.01

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.59

References

1. Singla P, Luxami V, Paul K..  (2016)  Synthesis and in vitro evaluation of novel triazine analogues as anticancer agents and their interaction studies with bovine serum albumin.,  117  [PMID:27089212] [10.1016/j.ejmech.2016.03.088]

Source

Source(1):

• Scientific Literature