N-[4-(1H-Benzimidazol-2-yl)-phenyl]-N'-benzyl-2-morpholin-4-yl-[1,3,5]triazine-4,6-diamine

ID: ALA3808601

PubChem CID: 127044104

Max Phase: Preclinical

Molecular Formula: C27H26N8O

Molecular Weight: 478.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CNc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1

Standard InChI:  InChI=1S/C27H26N8O/c1-2-6-19(7-3-1)18-28-25-32-26(34-27(33-25)35-14-16-36-17-15-35)29-21-12-10-20(11-13-21)24-30-22-8-4-5-9-23(22)31-24/h1-13H,14-18H2,(H,30,31)(H2,28,29,32,33,34)

Standard InChI Key:  ARDDAVHJFTWADI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.3427    3.2468    0.0000 C   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
    8.5716    0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345    5.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380    3.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9717    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1888    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6940    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177    8.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4231    8.0459    0.0000 C   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
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  4  7  1  0
  6  8  1  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
  8 15  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 31 36  2  0
 30 33  2  0
 25 28  1  0
  7 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3808601

   ---

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: 478.56

Molecular Weight (Monoisotopic): 478.2230

AlogP: 4.61

#Rotatable Bonds: 7

Polar Surface Area: 103.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 7.51

CX LogP: 5.73

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.52

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