[4-(1H-benzimidazol-2-yl)-phenyl]-[6-(4-trifluoromethylphenyl)-2-morpholin-4-yl-[1,3,5]triazin-2-yl]-amine

ID: ALA3809585

PubChem CID: 127044432

Max Phase: Preclinical

Molecular Formula: C27H22F3N7O

Molecular Weight: 517.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(-c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1

Standard InChI:  InChI=1S/C27H22F3N7O/c28-27(29,30)19-9-5-17(6-10-19)24-34-25(36-26(35-24)37-13-15-38-16-14-37)31-20-11-7-18(8-12-20)23-32-21-3-1-2-4-22(21)33-23/h1-12H,13-16H2,(H,32,33)(H,31,34,35,36)

Standard InChI Key:  HDVVTMWWROUPHD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   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
   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
   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
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   13.6940    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320    5.5807    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
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    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
    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 C   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
    5.5638    9.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    9.1775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   10.3626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   10.2628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
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  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
  3  8  1  0
  7 14  1  0
  1  5  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  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 14  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3809585

   ---

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: 517.52

Molecular Weight (Monoisotopic): 517.1838

AlogP: 5.68

#Rotatable Bonds: 5

Polar Surface Area: 91.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 5.61

CX LogP: 6.87

CX LogD: 6.86

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.67

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