2-(4-{4-[4-(1H-benzimidazol-2-yl)-phenylamino]-2-morpholin-4-yl-[1,3,5]triazin-6-yl}-piperazin-1-yl)-ethanol

ID: ALA3810285

PubChem CID: 127044240

Max Phase: Preclinical

Molecular Formula: C26H31N9O2

Molecular Weight: 501.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCN1CCN(c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)CC1

Standard InChI:  InChI=1S/C26H31N9O2/c36-16-13-33-9-11-34(12-10-33)25-30-24(31-26(32-25)35-14-17-37-18-15-35)27-20-7-5-19(6-8-20)23-28-21-3-1-2-4-22(21)29-23/h1-8,36H,9-18H2,(H,28,29)(H,27,30,31,32)

Standard InChI Key:  HFLJLKJLVQYVIZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    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
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    8.7708    6.9380    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
    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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    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   13.4770    4.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9717    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.6252    0.0000 N   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    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3235    3.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3741    2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
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  8  9  1  0
  9 10  1  0
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 11 12  1  0
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  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
 32 33  1  0
 33 34  1  0
 34 14  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3810285

   ---

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: 501.60

Molecular Weight (Monoisotopic): 501.2601

AlogP: 2.11

#Rotatable Bonds: 7

Polar Surface Area: 118.56

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.56

CX Basic pKa: 7.12

CX LogP: 3.80

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.51

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