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

ID: ALA3809516

PubChem CID: 127044568

Max Phase: Preclinical

Molecular Formula: C26H30N8O

Molecular Weight: 470.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2[nH]c(-c3ccc(Nc4nc(NC5CCCCC5)nc(N5CCOCC5)n4)cc3)nc2c1

Standard InChI:  InChI=1S/C26H30N8O/c1-2-6-19(7-3-1)27-24-31-25(33-26(32-24)34-14-16-35-17-15-34)28-20-12-10-18(11-13-20)23-29-21-8-4-5-9-22(21)30-23/h4-5,8-13,19H,1-3,6-7,14-17H2,(H,29,30)(H2,27,28,31,32,33)

Standard InChI Key:  QHPKWLBYPSQHFM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
   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
    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
    7.9199    8.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613    9.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  6  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
  8 15  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 31  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 29 32  2  0
 24 27  1  0
  7 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3809516

   ---

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: 470.58

Molecular Weight (Monoisotopic): 470.2543

AlogP: 4.74

#Rotatable Bonds: 6

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: 7.52

CX LogP: 5.80

CX LogD: 5.44

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.48

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